N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine

C18H21ClFN — CID 43496133

IUPACN-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFN/c1-4-9-21-18(15-8-7-14(20)11-17(15)19)16-10-12(2)5-6-13(16)3/h5-8,10-11,18,21H,4,9H2,1-3H3
InChIKeyPAKIHOGGZWIETA-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.18
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine

N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 43496133) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID43496133
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFN/c1-4-9-21-18(15-8-7-14(20)11-17(15)19)16-10-12(2)5-6-13(16)3/h5-8,10-11,18,21H,4,9H2,1-3H3
InChIKeyPAKIHOGGZWIETA-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-chloro-4-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106857492
N-[(2-chloro-4-fluorophenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63419671
N-[(2,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496101
N-[(2-chloro-4-fluorophenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 63419716
N-[(2-chloro-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495680
N-[(2-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81268580
N-[(2-chloro-4-fluorophenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63419672
N-[(2-chloro-4-methylphenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 106861045
N-[(2-chloro-4-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 106857172
N-[(5-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 114886623
N-[(2-chloro-5-fluorophenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105397127
N-[(4-chlorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63414114

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine (CID 43496133) is N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)ccc1C)c1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is PAKIHOGGZWIETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-4-9-21-18(15-8-7-14(20)11-17(15)19)16-10-12(2)5-6-13(16)3/h5-8,10-11,18,21H,4,9H2,1-3H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine?
N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)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-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43496133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).