1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine

C17H25Cl2N — CID 24860903

IUPAC1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIInChI=1S/C17H25Cl2N/c1-12(2)10-16(20)17(8-4-3-5-9-17)13-6-7-14(18)15(19)11-13/h6-7,11-12,16H,3-5,8-10,20H2,1-2H3
InChIKeyCDXVXAPUCWBZKN-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.57
Rot. Bonds4

About 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine

1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine (PubChem CID 24860903) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine
PubChem CID24860903
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIInChI=1S/C17H25Cl2N/c1-12(2)10-16(20)17(8-4-3-5-9-17)13-6-7-14(18)15(19)11-13/h6-7,11-12,16H,3-5,8-10,20H2,1-2H3
InChIKeyCDXVXAPUCWBZKN-UHFFFAOYSA-N
XLogP5.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-Dichlorophenethylamine
CID 217958
Didesmethylsibutramine hydrochloride
CID 134771
(RS/SR)-2-[1-(3,4-dichlorophenyl)butyl]piperidine
CID 16102764
Didesmethylsibutramine
CID 134772
Cis-2-((2S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 24857759
N-((1-(3,4-dichlorophenyl)cyclohexyl)methyl)-N-methylethanamine
CID 53317143
n-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)-n-ethylethanamine
CID 53318434
trans-((2R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 53320779
1-(1-(3,4-dichlorophenyl)cyclohexyl)-N,N-dimethylmethanamine
CID 53321058
3,4-Dichloro-alpha-methylbenzeneethanamine
CID 17535
[1-(4-Chlorophenyl)cyclohexyl]methanamine
CID 12335824
N-Desmethylsibutramine
CID 10199199

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine (CID 24860903) is 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine is CC(C)CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine?
The InChIKey is CDXVXAPUCWBZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-12(2)10-16(20)17(8-4-3-5-9-17)13-6-7-14(18)15(19)11-13/h6-7,11-12,16H,3-5,8-10,20H2,1-2H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine?
1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine has a molecular weight of 314.30 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)cyclohexyl]-3-methylbutan-1-amine is sourced from PubChem (CID 24860903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).