3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine

C18H23ClN2 — CID 145489469

IUPAC3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine
SMILESNCCCc1cccc(Cl)c1CNCCc1ccccc1
InChIInChI=1S/C18H23ClN2/c19-18-10-4-8-16(9-5-12-20)17(18)14-21-13-11-15-6-2-1-3-7-15/h1-4,6-8,10,21H,5,9,11-14,20H2
InChIKeyHJIVEKQWZDLAMB-UHFFFAOYSA-N
MW302.85 g/mol
LogP3.56
Rot. Bonds8

About 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine

3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine (PubChem CID 145489469) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine
PubChem CID145489469
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine
SMILESNCCCc1cccc(Cl)c1CNCCc1ccccc1
InChIInChI=1S/C18H23ClN2/c19-18-10-4-8-16(9-5-12-20)17(18)14-21-13-11-15-6-2-1-3-7-15/h1-4,6-8,10,21H,5,9,11-14,20H2
InChIKeyHJIVEKQWZDLAMB-UHFFFAOYSA-N
XLogP3.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-chlorophenyl)methyl]-N-(2-phenylethyl)ethane-1,2-diamine
CID 54806960
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
N-[(2-chloro-6-fluorophenyl)methyl]-2-pyridin-4-ylethanamine
CID 54944255
N'-[3-(2-phenylethylamino)propyl]propane-1,3-diamine
CID 57144095
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718315
2-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 39380174
N-benzyl-1-phenylmethanamine;3-phenylpropan-1-amine
CID 70449343
benzene;3-phenylpropan-1-amine
CID 174865683
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
3-(3-chloro-2-fluorophenyl)propan-1-amine
CID 53434310
4-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 2969096

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine (CID 145489469) is 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine is NCCCc1cccc(Cl)c1CNCCc1ccccc1.
What is the InChIKey of 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine?
The InChIKey is HJIVEKQWZDLAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c19-18-10-4-8-16(9-5-12-20)17(18)14-21-13-11-15-6-2-1-3-7-15/h1-4,6-8,10,21H,5,9,11-14,20H2.
What are the key properties of 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine?
3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine has a molecular weight of 302.85 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-[(2-phenylethylamino)methyl]phenyl]propan-1-amine is sourced from PubChem (CID 145489469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).