3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol

C29H73F7N6O4 — CID 159449139

IUPAC3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol
SMILESCCN(C)CCCO.CN(CF)CCCN.NCCCCF.NCCCF.NCCF.OCCCCF.OCCCF.OCCF
InChIInChI=1S/C6H15NO.C5H13FN2.C4H10FN.C4H9FO.C3H8FN.C3H7FO.C2H6FN.C2H5FO/c1-3-7(2)5-4-6-8;1-8(5-6)4-2-3-7;2*5-3-1-2-4-6;2*4-2-1-3-5;2*3-1-2-4/h8H,3-6H2,1-2H3;2-5,7H2,1H3;1-4,6H2;6H,1-4H2;1-3,5H2;5H,1-3H2;1-2,4H2;4H,1-2H2
InChIKeyLTDHMTHIEZSWOC-UHFFFAOYSA-N
MW702.93 g/mol
LogP2.44
Rot. Bonds20

About 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol

3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol (PubChem CID 159449139) has the molecular formula C29H73F7N6O4 and a molecular weight of 702.93 g/mol. Its IUPAC name is 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol.

Molecular Properties

Compound Name3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol
PubChem CID159449139
Molecular FormulaC29H73F7N6O4
Molecular Weight702.93 g/mol
Exact Mass702.56
IUPAC Name3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol
SMILESCCN(C)CCCO.CN(CF)CCCN.NCCCCF.NCCCF.NCCF.OCCCCF.OCCCF.OCCF
InChIInChI=1S/C6H15NO.C5H13FN2.C4H10FN.C4H9FO.C3H8FN.C3H7FO.C2H6FN.C2H5FO/c1-3-7(2)5-4-6-8;1-8(5-6)4-2-3-7;2*5-3-1-2-4-6;2*4-2-1-3-5;2*3-1-2-4/h8H,3-6H2,1-2H3;2-5,7H2,1H3;1-4,6H2;6H,1-4H2;1-3,5H2;5H,1-3H2;1-2,4H2;4H,1-2H2
InChIKeyLTDHMTHIEZSWOC-UHFFFAOYSA-N
XLogP2.44
TPSA191.48 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 52.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol with MolForge

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Related Compounds

3-[3-aminopropyl(methyl)amino]propan-1-ol
CID 45088131
3-[3-fluoropropyl(methyl)amino]propan-1-ol
CID 126974826
2-[4-aminobutyl(methyl)amino]ethanol
CID 12647849
3-(diethylamino)propan-1-ol;2-(dimethylamino)ethanol;3-(dimethylamino)propan-1-ol;2-[di(propan-2-yl)amino]ethanol;N'-ethyl-N'-methylpropane-1,3-diamine
CID 158028824
3-[aminomethyl(methyl)amino]propan-1-ol
CID 169233831
N'-(3-aminopropyl)-N'-methylbutane-1,4-diamine
CID 13307740
2-[3-aminopropyl(methyl)amino]ethanol;iron(5+);pentacyanide
CID 88790453
6-fluorohexan-1-ol
CID 9768
36-aminohexatriacontan-1-ol
CID 87686190
N'-(3-fluoropropyl)-N'-methylethane-1,2-diamine
CID 81106784
dodecan-1-amine;hexan-1-ol
CID 90011077
[3-aminopropyl(methyl)amino]methylboronic acid
CID 158538018

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol?
The IUPAC name of 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol (CID 159449139) is 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol.
What is the SMILES notation for 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol?
The canonical SMILES for 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol is CCN(C)CCCO.CN(CF)CCCN.NCCCCF.NCCCF.NCCF.OCCCCF.OCCCF.OCCF.
What is the InChIKey of 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol?
The InChIKey is LTDHMTHIEZSWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO.C5H13FN2.C4H10FN.C4H9FO.C3H8FN.C3H7FO.C2H6FN.C2H5FO/c1-3-7(2)5-4-6-8;1-8(5-6)4-2-3-7;2*5-3-1-2-4-6;2*4-2-1-3-5;2*3-1-2-4/h8H,3-6H2,1-2H3;2-5,7H2,1H3;1-4,6H2;6H,1-4H2;1-3,5H2;5H,1-3H2;1-2,4H2;4H,1-2H2.
What are the key properties of 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol?
3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol has a molecular weight of 702.93 g/mol, XLogP of 2.44, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methyl)amino]propan-1-ol;4-fluorobutan-1-amine;4-fluorobutan-1-ol;2-fluoroethanamine;2-fluoroethanol;N'-(fluoromethyl)-N'-methylpropane-1,3-diamine;3-fluoropropan-1-amine;3-fluoropropan-1-ol is sourced from PubChem (CID 159449139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).