3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine

C15H24ClNO — CID 106242639

IUPAC3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine
SMILESCOCC(Cl)CCNCCCCc1ccccc1
InChIInChI=1S/C15H24ClNO/c1-18-13-15(16)10-12-17-11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3
InChIKeyXSNLKRNYTMDVLM-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.24
Rot. Bonds10

About 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine

3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine (PubChem CID 106242639) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine
PubChem CID106242639
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine
SMILESCOCC(Cl)CCNCCCCc1ccccc1
InChIInChI=1S/C15H24ClNO/c1-18-13-15(16)10-12-17-11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3
InChIKeyXSNLKRNYTMDVLM-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.24
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-methoxy-4-(4-phenylbutylamino)butan-2-ol
CID 106246401
3-methoxy-2-methyl-N-(4-phenylbutyl)propan-1-amine
CID 114333309
N-(3-methoxypropyl)-3-phenylpropan-1-amine
CID 28674385
N-[2-(2-methoxyethoxy)ethyl]-4-phenylbutan-1-amine
CID 114333296
2-chloro-N-(4-phenylbutyl)butan-1-amine
CID 114334752
4-chloro-1-methoxy-N-(4-phenylbutyl)butan-2-amine
CID 114150757
N-(4-chlorobutyl)-4-phenylbutan-1-amine
CID 106844243
4-methoxy-N-(4-phenylbutyl)butan-2-amine
CID 115688342
N'-(4-phenylbutyl)-N-propylethane-1,2-diamine
CID 113405226
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
11-phenyl-N-undecylundecan-1-amine
CID 175593224
5-phenyl-N-propylpentan-1-amine
CID 62530615

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine?
The IUPAC name of 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine (CID 106242639) is 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine.
What is the SMILES notation for 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine?
The canonical SMILES for 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine is COCC(Cl)CCNCCCCc1ccccc1.
What is the InChIKey of 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine?
The InChIKey is XSNLKRNYTMDVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-18-13-15(16)10-12-17-11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3.
What are the key properties of 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine?
3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine is sourced from PubChem (CID 106242639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).