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

C19H30ClN — CID 115484218

IUPACN-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1Cl)C1CCCCCC1
InChIInChI=1S/C19H30ClN/c1-4-11-21-19(16-9-7-5-6-8-10-16)17-12-14(2)15(3)13-18(17)20/h12-13,16,19,21H,4-11H2,1-3H3
InChIKeyTXZWLMBREINQHR-UHFFFAOYSA-N
MW307.91 g/mol
LogP5.97
Rot. Bonds5

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

N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine (PubChem CID 115484218) has the molecular formula C19H30ClN and a molecular weight of 307.91 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine
PubChem CID115484218
Molecular FormulaC19H30ClN
Molecular Weight307.91 g/mol
Exact Mass307.21
IUPAC NameN-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1Cl)C1CCCCCC1
InChIInChI=1S/C19H30ClN/c1-4-11-21-19(16-9-7-5-6-8-10-16)17-12-14(2)15(3)13-18(17)20/h12-13,16,19,21H,4-11H2,1-3H3
InChIKeyTXZWLMBREINQHR-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.91
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-chloro-4,5-dimethylphenyl)-cyclopropylmethyl]propan-1-amine
CID 113319474
N-[(2-chloro-4-fluoro-5-methylphenyl)-cyclopentylmethyl]propan-1-amine
CID 81045069
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[cycloheptyl-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 63503195
N-[cyclohexyl-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497782
N-[cyclooctyl-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 65018552
N-[(2-chloro-4,5-dimethylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 115484202
N-[(4-chloro-2,5-difluorophenyl)-cyclopentylmethyl]propan-1-amine
CID 115779199
N-[(4-chloro-2-methoxyphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981230
N-[cyclohexyl-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 114981576
N-[cyclopentyl-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 55187563
N-[(2-bromo-4-chlorophenyl)-cyclohexylmethyl]propan-1-amine
CID 107991761

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine (CID 115484218) is N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine is CCCNC(c1cc(C)c(C)cc1Cl)C1CCCCCC1.
What is the InChIKey of N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine?
The InChIKey is TXZWLMBREINQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN/c1-4-11-21-19(16-9-7-5-6-8-10-16)17-12-14(2)15(3)13-18(17)20/h12-13,16,19,21H,4-11H2,1-3H3.
What are the key properties of N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine?
N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine has a molecular weight of 307.91 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine is sourced from PubChem (CID 115484218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).