N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine

C17H28FNO — CID 115954986

IUPACN-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
SMILESCCCCCCCOc1c(F)cccc1CNC(C)C
InChIInChI=1S/C17H28FNO/c1-4-5-6-7-8-12-20-17-15(13-19-14(2)3)10-9-11-16(17)18/h9-11,14,19H,4-8,12-13H2,1-3H3
InChIKeyMRZZGHIBWRYQHE-UHFFFAOYSA-N
MW281.41 g/mol
LogP4.67
Rot. Bonds10

About N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine

N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine (PubChem CID 115954986) has the molecular formula C17H28FNO and a molecular weight of 281.41 g/mol. Its IUPAC name is N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
PubChem CID115954986
Molecular FormulaC17H28FNO
Molecular Weight281.41 g/mol
Exact Mass281.22
IUPAC NameN-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
SMILESCCCCCCCOc1c(F)cccc1CNC(C)C
InChIInChI=1S/C17H28FNO/c1-4-5-6-7-8-12-20-17-15(13-19-14(2)3)10-9-11-16(17)18/h9-11,14,19H,4-8,12-13H2,1-3H3
InChIKeyMRZZGHIBWRYQHE-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
1-(3-fluoro-2-octoxyphenyl)propan-2-amine
CID 115958573
(3-fluoro-2-heptoxyphenyl)methanol
CID 112612964
1-(chloromethyl)-3-fluoro-2-nonoxybenzene
CID 112613670
1-(chloromethyl)-3-fluoro-2-octoxybenzene
CID 112613575
N-[[3-fluoro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 115955059
4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide
CID 115955089
5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
CID 115955004
N-[(3-fluoro-2-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 112610863
N-[[3-fluoro-2-(2-methylidenebutoxy)phenyl]methyl]propan-2-amine
CID 112610694
N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722
N-[[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115955092

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine (CID 115954986) is N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine is CCCCCCCOc1c(F)cccc1CNC(C)C.
What is the InChIKey of N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine?
The InChIKey is MRZZGHIBWRYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO/c1-4-5-6-7-8-12-20-17-15(13-19-14(2)3)10-9-11-16(17)18/h9-11,14,19H,4-8,12-13H2,1-3H3.
What are the key properties of N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine?
N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine has a molecular weight of 281.41 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 115954986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).