N-benzyl-4-chlorobutan-2-amine

C11H16ClN — CID 85264317

IUPACN-benzyl-4-chlorobutan-2-amine
SMILESCC(CCCl)NCc1ccccc1
InChIInChI=1S/C11H16ClN/c1-10(7-8-12)13-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyAFPRBBCNBSLJSS-UHFFFAOYSA-N
MW197.71 g/mol
LogP2.79
Rot. Bonds5

About N-benzyl-4-chlorobutan-2-amine

N-benzyl-4-chlorobutan-2-amine (PubChem CID 85264317) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is N-benzyl-4-chlorobutan-2-amine.

Molecular Properties

Compound NameN-benzyl-4-chlorobutan-2-amine
PubChem CID85264317
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC NameN-benzyl-4-chlorobutan-2-amine
SMILESCC(CCCl)NCc1ccccc1
InChIInChI=1S/C11H16ClN/c1-10(7-8-12)13-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyAFPRBBCNBSLJSS-UHFFFAOYSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-5-methylhexan-2-amine
CID 43177530
4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine
CID 83186910
4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
4-chloro-N-(pyridin-3-ylmethyl)butan-2-amine
CID 83187736
3-N-benzyl-1-N-bromobutane-1,3-diamine
CID 123611017
4-(benzylamino)pentan-1-ol
CID 75356500
(2R)-N-benzylheptan-2-amine
CID 14923313
4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 83188266
N-benzyl-4,4-dichlorobutan-2-amine
CID 162493357
(2R)-N-benzylhex-5-en-2-amine
CID 97107585
N-benzylnonadecan-2-amine;hydrochloride
CID 173191574

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chlorobutan-2-amine?
The IUPAC name of N-benzyl-4-chlorobutan-2-amine (CID 85264317) is N-benzyl-4-chlorobutan-2-amine.
What is the SMILES notation for N-benzyl-4-chlorobutan-2-amine?
The canonical SMILES for N-benzyl-4-chlorobutan-2-amine is CC(CCCl)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-chlorobutan-2-amine?
The InChIKey is AFPRBBCNBSLJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c1-10(7-8-12)13-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3.
What are the key properties of N-benzyl-4-chlorobutan-2-amine?
N-benzyl-4-chlorobutan-2-amine has a molecular weight of 197.71 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chlorobutan-2-amine is sourced from PubChem (CID 85264317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).