N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine

C18H21Cl2N — CID 63463879

IUPACN-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine
SMILESCC(CCNC(C)c1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H21Cl2N/c1-13(15-6-4-3-5-7-15)10-11-21-14(2)17-12-16(19)8-9-18(17)20/h3-9,12-14,21H,10-11H2,1-2H3
InChIKeyJVSPYMOQGJYNKB-UHFFFAOYSA-N
MW322.28 g/mol
LogP5.84
Rot. Bonds6

About N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine

N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine (PubChem CID 63463879) has the molecular formula C18H21Cl2N and a molecular weight of 322.28 g/mol. Its IUPAC name is N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine
PubChem CID63463879
Molecular FormulaC18H21Cl2N
Molecular Weight322.28 g/mol
Exact Mass321.11
IUPAC NameN-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine
SMILESCC(CCNC(C)c1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H21Cl2N/c1-13(15-6-4-3-5-7-15)10-11-21-14(2)17-12-16(19)8-9-18(17)20/h3-9,12-14,21H,10-11H2,1-2H3
InChIKeyJVSPYMOQGJYNKB-UHFFFAOYSA-N
XLogP5.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.28
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81377419
N-[1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63420298
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81366439
N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 113493904
N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 63983384
1-(2,5-dichlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106259982
(2R)-1-[[(1S)-1-(2,5-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082097
(2S)-1-[1-(2,5-dichlorophenyl)ethylamino]propan-2-ol
CID 103906527
N-[1-(2,5-dichlorophenyl)ethyl]-3-ethoxypropan-1-amine
CID 43196158
N-(2-butoxyethyl)-1-(2,5-dichlorophenyl)ethanamine
CID 61169291
N-[(3-chlorophenyl)methyl]-3-phenylbutan-1-amine
CID 63477151
5-chloro-N-(3-phenylbutyl)pyridin-2-amine
CID 62986989

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine (CID 63463879) is N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine is CC(CCNC(C)c1cc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine?
The InChIKey is JVSPYMOQGJYNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N/c1-13(15-6-4-3-5-7-15)10-11-21-14(2)17-12-16(19)8-9-18(17)20/h3-9,12-14,21H,10-11H2,1-2H3.
What are the key properties of N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine?
N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine has a molecular weight of 322.28 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 63463879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).