N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine

C18H29ClN2 — CID 114860719

IUPACN-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine
SMILESCCC(N)Cc1ccc(Cl)cc1N(C)C1CCCCCC1
InChIInChI=1S/C18H29ClN2/c1-3-16(20)12-14-10-11-15(19)13-18(14)21(2)17-8-6-4-5-7-9-17/h10-11,13,16-17H,3-9,12,20H2,1-2H3
InChIKeyOHKQCXSDSQQBNV-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.78
Rot. Bonds5

About N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine

N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine (PubChem CID 114860719) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine.

Molecular Properties

Compound NameN-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine
PubChem CID114860719
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC NameN-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine
SMILESCCC(N)Cc1ccc(Cl)cc1N(C)C1CCCCCC1
InChIInChI=1S/C18H29ClN2/c1-3-16(20)12-14-10-11-15(19)13-18(14)21(2)17-8-6-4-5-7-9-17/h10-11,13,16-17H,3-9,12,20H2,1-2H3
InChIKeyOHKQCXSDSQQBNV-UHFFFAOYSA-N
XLogP4.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-aminobutyl)-5-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 114861576
N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine
CID 114846425
2-(2-aminobutyl)-5-chloro-N-cyclopropyl-N-propylaniline
CID 114860559
2-(2-aminobutyl)-5-bromo-N-cyclopropyl-N-methylaniline
CID 55235438
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949
2-(2-aminopropyl)-5-chloro-N-(4-ethylcyclohexyl)-N-methylaniline
CID 114861531
2-(2-aminobutyl)-5-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861241
2-(2-aminobutyl)-5-chloro-N-ethyl-N-phenylaniline
CID 114860397
2-bromo-4-chloro-N-cyclohexyl-N-methylaniline;methanamine
CID 174746567
4-(2-aminobutyl)-2-chloro-N-cyclopropyl-N-methylaniline
CID 81165762
2-(2-aminobutyl)-4-chloro-N-methyl-N-pentan-3-ylaniline
CID 114860632
2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861239

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine?
The IUPAC name of N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine (CID 114860719) is N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine.
What is the SMILES notation for N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine?
The canonical SMILES for N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine is CCC(N)Cc1ccc(Cl)cc1N(C)C1CCCCCC1.
What is the InChIKey of N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine?
The InChIKey is OHKQCXSDSQQBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-3-16(20)12-14-10-11-15(19)13-18(14)21(2)17-8-6-4-5-7-9-17/h10-11,13,16-17H,3-9,12,20H2,1-2H3.
What are the key properties of N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine?
N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine has a molecular weight of 308.90 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine is sourced from PubChem (CID 114860719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).