1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine

C18H29ClN2 — CID 63404072

IUPAC1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(Cl)c1)N(C)C1CCCC(C)C1
InChIInChI=1S/C18H29ClN2/c1-4-17(20)18(14-8-6-9-15(19)12-14)21(3)16-10-5-7-13(2)11-16/h6,8-9,12-13,16-18H,4-5,7,10-11,20H2,1-3H3
InChIKeyKNMFDONZBMVJAD-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.63
Rot. Bonds5

About 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine

1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine (PubChem CID 63404072) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
PubChem CID63404072
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(Cl)c1)N(C)C1CCCC(C)C1
InChIInChI=1S/C18H29ClN2/c1-4-17(20)18(14-8-6-9-15(19)12-14)21(3)16-10-5-7-13(2)11-16/h6,8-9,12-13,16-18H,4-5,7,10-11,20H2,1-3H3
InChIKeyKNMFDONZBMVJAD-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
CID 55020028
1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
CID 62546916
2-[[2-amino-1-(3-chlorophenyl)butyl]-methylamino]cyclohexan-1-ol
CID 102631632
1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine
CID 63406157
1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylcyclohexane-1,3-diamine
CID 79467961
1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
CID 55015474
1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
CID 63206628
1-(3-chlorophenyl)-1-(2,4-dimethylpiperidin-1-yl)butan-2-amine
CID 62330118
1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)propane-1,2-diamine
CID 62547087
1-(2-chlorophenyl)-1-N-cyclopentyl-1-N-methylbutane-1,2-diamine
CID 55022362
1-(3-chlorophenyl)-N-cycloheptyl-N-methylethane-1,2-diamine
CID 43613871
(3-chlorophenyl)-(2-methylcyclopentyl)methanamine
CID 107187965

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine?
The IUPAC name of 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine (CID 63404072) is 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine is CCC(N)C(c1cccc(Cl)c1)N(C)C1CCCC(C)C1.
What is the InChIKey of 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine?
The InChIKey is KNMFDONZBMVJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-4-17(20)18(14-8-6-9-15(19)12-14)21(3)16-10-5-7-13(2)11-16/h6,8-9,12-13,16-18H,4-5,7,10-11,20H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine?
1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine has a molecular weight of 308.90 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine is sourced from PubChem (CID 63404072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).