N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine

C17H19Cl2N — CID 17211336

IUPACN-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2N/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-16(18)17(19)11-15/h2-6,9-11,13,20H,7-8,12H2,1H3
InChIKeyIJSXESNLANFWKH-UHFFFAOYSA-N
MW308.25 g/mol
LogP5.10
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine

N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine (PubChem CID 17211336) has the molecular formula C17H19Cl2N and a molecular weight of 308.25 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
PubChem CID17211336
Molecular FormulaC17H19Cl2N
Molecular Weight308.25 g/mol
Exact Mass307.09
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2N/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-16(18)17(19)11-15/h2-6,9-11,13,20H,7-8,12H2,1H3
InChIKeyIJSXESNLANFWKH-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.25
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63476474
(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
CID 784034
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
CID 147086633
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329
3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
N-[(4-bromophenyl)methyl]-4-phenylbutan-2-amine
CID 17211073
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211280
1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 107859511
N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine (CID 17211336) is N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine is CC(CCc1ccccc1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine?
The InChIKey is IJSXESNLANFWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-16(18)17(19)11-15/h2-6,9-11,13,20H,7-8,12H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine?
N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine has a molecular weight of 308.25 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 17211336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).