1-chloro-N-methylbutan-1-amine

C5H12ClN — CID 22396140

IUPAC1-chloro-N-methylbutan-1-amine
SMILESCCCC(Cl)NC
InChIInChI=1S/C5H12ClN/c1-3-4-5(6)7-2/h5,7H,3-4H2,1-2H3
InChIKeyPZSGKHHSGPBCEW-UHFFFAOYSA-N
MW121.61 g/mol
LogP1.57
Rot. Bonds3

About 1-chloro-N-methylbutan-1-amine

1-chloro-N-methylbutan-1-amine (PubChem CID 22396140) has the molecular formula C5H12ClN and a molecular weight of 121.61 g/mol. Its IUPAC name is 1-chloro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-chloro-N-methylbutan-1-amine
PubChem CID22396140
Molecular FormulaC5H12ClN
Molecular Weight121.61 g/mol
Exact Mass121.07
IUPAC Name1-chloro-N-methylbutan-1-amine
SMILESCCCC(Cl)NC
InChIInChI=1S/C5H12ClN/c1-3-4-5(6)7-2/h5,7H,3-4H2,1-2H3
InChIKeyPZSGKHHSGPBCEW-UHFFFAOYSA-N
XLogP1.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.61
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-phosphanylbutan-1-amine
CID 88930419
1-chloro-N,N'-dimethylpropane-1,3-diamine
CID 54309044
ethane;(2S)-N-methylpentan-2-amine
CID 143603159
N-methylpentan-2-amine;hydrochloride
CID 42919600
1-(methylamino)pentane-1,2-diol
CID 57263326
(3S)-N,2,2-trimethylhexan-3-amine
CID 155282870
12-chlorooctacosane;N-methylmethanamine
CID 122611467
9-chlorohexacosane;N-methylmethanamine
CID 122613288
2-N-[1-[2,2-bis(methylamino)ethylamino]butyl]-1-N,1-N'-dimethylethane-1,1,2-triamine
CID 57293793
1-isocyano-N-methylbutan-1-amine
CID 58298346
N-methyl-6-methylideneoctan-4-amine
CID 66044817
(2R)-N-chloropentan-2-amine
CID 88575991

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-methylbutan-1-amine?
The IUPAC name of 1-chloro-N-methylbutan-1-amine (CID 22396140) is 1-chloro-N-methylbutan-1-amine.
What is the SMILES notation for 1-chloro-N-methylbutan-1-amine?
The canonical SMILES for 1-chloro-N-methylbutan-1-amine is CCCC(Cl)NC.
What is the InChIKey of 1-chloro-N-methylbutan-1-amine?
The InChIKey is PZSGKHHSGPBCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN/c1-3-4-5(6)7-2/h5,7H,3-4H2,1-2H3.
What are the key properties of 1-chloro-N-methylbutan-1-amine?
1-chloro-N-methylbutan-1-amine has a molecular weight of 121.61 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-methylbutan-1-amine is sourced from PubChem (CID 22396140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).