1-[4-chlorobutyl(methyl)amino]propan-2-ol

C8H18ClNO — CID 62337748

IUPAC1-[4-chlorobutyl(methyl)amino]propan-2-ol
SMILESCC(O)CN(C)CCCCCl
InChIInChI=1S/C8H18ClNO/c1-8(11)7-10(2)6-4-3-5-9/h8,11H,3-7H2,1-2H3
InChIKeyOCLOAXMOGASECX-UHFFFAOYSA-N
MW179.69 g/mol
LogP1.32
Rot. Bonds6

About 1-[4-chlorobutyl(methyl)amino]propan-2-ol

1-[4-chlorobutyl(methyl)amino]propan-2-ol (PubChem CID 62337748) has the molecular formula C8H18ClNO and a molecular weight of 179.69 g/mol. Its IUPAC name is 1-[4-chlorobutyl(methyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[4-chlorobutyl(methyl)amino]propan-2-ol
PubChem CID62337748
Molecular FormulaC8H18ClNO
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC Name1-[4-chlorobutyl(methyl)amino]propan-2-ol
SMILESCC(O)CN(C)CCCCCl
InChIInChI=1S/C8H18ClNO/c1-8(11)7-10(2)6-4-3-5-9/h8,11H,3-7H2,1-2H3
InChIKeyOCLOAXMOGASECX-UHFFFAOYSA-N
XLogP1.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[methyl(octyl)amino]propan-2-ol
CID 62333367
(2R)-1-[3-hydroxypropyl(methyl)amino]propan-2-ol
CID 126974823
(2S)-1-[3-fluoropropyl(methyl)amino]propan-2-ol
CID 127002194
1-[methyl(3-methylsulfanylpropyl)amino]propan-2-ol
CID 115665602
12-[2-hydroxypropyl(methyl)amino]dodecanoic acid
CID 88635021
1-[methyl(4-methylpent-4-enyl)amino]propan-2-ol
CID 138548396
1-[(6-amino-5,5-dimethylhexyl)-methylamino]propan-2-ol
CID 106708066
1-chloro-3-[methyl(pentyl)amino]propan-2-ol
CID 112561245
5-[(3-chloro-2-methylpropyl)-methylamino]pentan-1-ol
CID 107203582
N-butyl-5-chloro-N-methylpentan-1-amine
CID 61287321
N'-(5-chloropentyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 63700093
4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol
CID 87788313

Frequently Asked Questions

What is the IUPAC name of 1-[4-chlorobutyl(methyl)amino]propan-2-ol?
The IUPAC name of 1-[4-chlorobutyl(methyl)amino]propan-2-ol (CID 62337748) is 1-[4-chlorobutyl(methyl)amino]propan-2-ol.
What is the SMILES notation for 1-[4-chlorobutyl(methyl)amino]propan-2-ol?
The canonical SMILES for 1-[4-chlorobutyl(methyl)amino]propan-2-ol is CC(O)CN(C)CCCCCl.
What is the InChIKey of 1-[4-chlorobutyl(methyl)amino]propan-2-ol?
The InChIKey is OCLOAXMOGASECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO/c1-8(11)7-10(2)6-4-3-5-9/h8,11H,3-7H2,1-2H3.
What are the key properties of 1-[4-chlorobutyl(methyl)amino]propan-2-ol?
1-[4-chlorobutyl(methyl)amino]propan-2-ol has a molecular weight of 179.69 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chlorobutyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 62337748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).