N-benzyl-4-chloro-1-methoxybutan-2-amine

C12H18ClNO — CID 106152824

IUPACN-benzyl-4-chloro-1-methoxybutan-2-amine
SMILESCOCC(CCCl)NCc1ccccc1
InChIInChI=1S/C12H18ClNO/c1-15-10-12(7-8-13)14-9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3
InChIKeyAHMZTHHAUMEXEZ-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.42
Rot. Bonds7

About N-benzyl-4-chloro-1-methoxybutan-2-amine

N-benzyl-4-chloro-1-methoxybutan-2-amine (PubChem CID 106152824) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is N-benzyl-4-chloro-1-methoxybutan-2-amine.

Molecular Properties

Compound NameN-benzyl-4-chloro-1-methoxybutan-2-amine
PubChem CID106152824
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC NameN-benzyl-4-chloro-1-methoxybutan-2-amine
SMILESCOCC(CCCl)NCc1ccccc1
InChIInChI=1S/C12H18ClNO/c1-15-10-12(7-8-13)14-9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3
InChIKeyAHMZTHHAUMEXEZ-UHFFFAOYSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-1-methoxybutan-2-amine
CID 95366266
4-chloro-1-methoxy-N-(4-phenylbutyl)butan-2-amine
CID 114150757
N-(4-chloro-1-methoxybutan-2-yl)-2-phenylacetamide
CID 106155031
1-chloro-N-[(4-fluorophenyl)methyl]-3-methoxypropan-2-amine
CID 106180782
(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-4-chlorobutan-2-amine
CID 85264317
4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
CID 106152389
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine
CID 106152583
N-(4-chloro-1-methoxybutan-2-yl)benzamide
CID 106154813
4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 106152849
4-methoxy-3-[[3-(methoxymethyl)phenyl]methylamino]butan-1-ol
CID 113243238
4-chloro-1-methoxy-N-(2-thiophen-2-ylethyl)butan-2-amine
CID 106152704

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-1-methoxybutan-2-amine?
The IUPAC name of N-benzyl-4-chloro-1-methoxybutan-2-amine (CID 106152824) is N-benzyl-4-chloro-1-methoxybutan-2-amine.
What is the SMILES notation for N-benzyl-4-chloro-1-methoxybutan-2-amine?
The canonical SMILES for N-benzyl-4-chloro-1-methoxybutan-2-amine is COCC(CCCl)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-chloro-1-methoxybutan-2-amine?
The InChIKey is AHMZTHHAUMEXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-15-10-12(7-8-13)14-9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3.
What are the key properties of N-benzyl-4-chloro-1-methoxybutan-2-amine?
N-benzyl-4-chloro-1-methoxybutan-2-amine has a molecular weight of 227.74 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-1-methoxybutan-2-amine is sourced from PubChem (CID 106152824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).