1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine

C16H25ClFN — CID 81044916

IUPAC1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1cc(C)c(F)cc1Cl)C(C)C(C)C
InChIInChI=1S/C16H25ClFN/c1-6-7-19-16(12(5)10(2)3)13-8-11(4)15(18)9-14(13)17/h8-10,12,16,19H,6-7H2,1-5H3
InChIKeyIBQGTCYZTYAFMX-UHFFFAOYSA-N
MW285.83 g/mol
LogP5.12
Rot. Bonds6

About 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine

1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine (PubChem CID 81044916) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
PubChem CID81044916
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC Name1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1cc(C)c(F)cc1Cl)C(C)C(C)C
InChIInChI=1S/C16H25ClFN/c1-6-7-19-16(12(5)10(2)3)13-8-11(4)15(18)9-14(13)17/h8-10,12,16,19H,6-7H2,1-5H3
InChIKeyIBQGTCYZTYAFMX-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.83
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethylethanamine
CID 81045762
1-(2-chloro-4,5-dimethylphenyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 113319465
1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 81045523
1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 107476596
N-[1-(2-chloro-4-fluoro-5-methylphenyl)-2-cyclopropylethyl]propan-1-amine
CID 81045921
N-[(2-chloro-4-fluoro-5-methylphenyl)-cyclopentylmethyl]propan-1-amine
CID 81045069
N-[(2-chloro-4-fluoro-5-methylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 81044838
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
1-(5-chloro-4-methylthiophen-2-yl)-2,3-dimethyl-N-propylbutan-1-amine
CID 102764092
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 105399130
1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
CID 107476598
N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 107476682

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine (CID 81044916) is 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine is CCCNC(c1cc(C)c(F)cc1Cl)C(C)C(C)C.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is IBQGTCYZTYAFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN/c1-6-7-19-16(12(5)10(2)3)13-8-11(4)15(18)9-14(13)17/h8-10,12,16,19H,6-7H2,1-5H3.
What are the key properties of 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine?
1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 285.83 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 81044916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).