N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine

C18H21ClFN — CID 107560858

IUPACN-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Cl)c1)c1cccc(C)c1F
InChIInChI=1S/C18H21ClFN/c1-4-10-21-18(14-9-8-12(2)16(19)11-14)15-7-5-6-13(3)17(15)20/h5-9,11,18,21H,4,10H2,1-3H3
InChIKeyBGPMYTATMVZZNH-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.18
Rot. Bonds5

About N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine

N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine (PubChem CID 107560858) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
PubChem CID107560858
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC NameN-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Cl)c1)c1cccc(C)c1F
InChIInChI=1S/C18H21ClFN/c1-4-10-21-18(14-9-8-12(2)16(19)11-14)15-7-5-6-13(3)17(15)20/h5-9,11,18,21H,4,10H2,1-3H3
InChIKeyBGPMYTATMVZZNH-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.82
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-3-methylphenyl)-(3-chloro-4-methylphenyl)methyl]propan-1-amine
CID 107985618
N-[(2-fluoro-3-methylphenyl)-phenylmethyl]propan-1-amine
CID 81477000
N-[(2-chloro-5-fluorophenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105397260
N-[(3-chloro-2-fluorophenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 64715077
N-[(2,3-difluorophenyl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 63502473
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(3-chloro-4-methylphenyl)-(2-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 107561571
N-[(2,4-dimethylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81482203
N-[(3-chlorophenyl)-(2-fluoro-3-methylphenyl)methyl]ethanamine
CID 115811950
N-[(3-chlorophenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 60819696
N-[(3-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 64715289
N-[(3-chloro-4-fluorophenyl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 63418754

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine (CID 107560858) is N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(Cl)c1)c1cccc(C)c1F.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
The InChIKey is BGPMYTATMVZZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-4-10-21-18(14-9-8-12(2)16(19)11-14)15-7-5-6-13(3)17(15)20/h5-9,11,18,21H,4,10H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine has a molecular weight of 305.82 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107560858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).