2-chloro-N-(4-phenylbutyl)butan-1-amine

C14H22ClN — CID 114334752

IUPAC2-chloro-N-(4-phenylbutyl)butan-1-amine
SMILESCCC(Cl)CNCCCCc1ccccc1
InChIInChI=1S/C14H22ClN/c1-2-14(15)12-16-11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,14,16H,2,6-7,10-12H2,1H3
InChIKeyXRGMVGMDLKFTEX-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.62
Rot. Bonds8

About 2-chloro-N-(4-phenylbutyl)butan-1-amine

2-chloro-N-(4-phenylbutyl)butan-1-amine (PubChem CID 114334752) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 2-chloro-N-(4-phenylbutyl)butan-1-amine.

Molecular Properties

Compound Name2-chloro-N-(4-phenylbutyl)butan-1-amine
PubChem CID114334752
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name2-chloro-N-(4-phenylbutyl)butan-1-amine
SMILESCCC(Cl)CNCCCCc1ccccc1
InChIInChI=1S/C14H22ClN/c1-2-14(15)12-16-11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,14,16H,2,6-7,10-12H2,1H3
InChIKeyXRGMVGMDLKFTEX-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-methyl-N-(4-phenylbutyl)butan-1-amine
CID 115887248
2-chloro-N-(3-phenylpropyl)propan-1-amine
CID 65024000
N-ethyl-17-phenylheptadecan-1-amine
CID 139804977
1-(3-phenylpropylamino)butan-2-ol
CID 60905255
2,3,3-trimethyl-N-(4-phenylbutyl)butan-1-amine
CID 114333508
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
11-phenyl-N-undecylundecan-1-amine
CID 175593224
5-phenyl-N-propylpentan-1-amine
CID 62530615
N'-(4-phenylbutyl)-N-propylethane-1,2-diamine
CID 113405226
2-methyl-3-(4-phenylbutylamino)propanoic acid
CID 174412747
3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine
CID 106242639
3-methoxy-2-methyl-N-(4-phenylbutyl)propan-1-amine
CID 114333309

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-phenylbutyl)butan-1-amine?
The IUPAC name of 2-chloro-N-(4-phenylbutyl)butan-1-amine (CID 114334752) is 2-chloro-N-(4-phenylbutyl)butan-1-amine.
What is the SMILES notation for 2-chloro-N-(4-phenylbutyl)butan-1-amine?
The canonical SMILES for 2-chloro-N-(4-phenylbutyl)butan-1-amine is CCC(Cl)CNCCCCc1ccccc1.
What is the InChIKey of 2-chloro-N-(4-phenylbutyl)butan-1-amine?
The InChIKey is XRGMVGMDLKFTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-2-14(15)12-16-11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,14,16H,2,6-7,10-12H2,1H3.
What are the key properties of 2-chloro-N-(4-phenylbutyl)butan-1-amine?
2-chloro-N-(4-phenylbutyl)butan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-phenylbutyl)butan-1-amine is sourced from PubChem (CID 114334752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).