1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine

C18H29ClN2 — CID 79062833

IUPAC1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine
SMILESCNC(Cc1ccc(Cl)cc1)C1(N(C)C)CCCC(C)C1
InChIInChI=1S/C18H29ClN2/c1-14-6-5-11-18(13-14,21(3)4)17(20-2)12-15-7-9-16(19)10-8-15/h7-10,14,17,20H,5-6,11-13H2,1-4H3
InChIKeyQWRUQOOPBBMVLQ-UHFFFAOYSA-N
MW308.90 g/mol
LogP3.98
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine

1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine (PubChem CID 79062833) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine
PubChem CID79062833
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine
SMILESCNC(Cc1ccc(Cl)cc1)C1(N(C)C)CCCC(C)C1
InChIInChI=1S/C18H29ClN2/c1-14-6-5-11-18(13-14,21(3)4)17(20-2)12-15-7-9-16(19)10-8-15/h7-10,14,17,20H,5-6,11-13H2,1-4H3
InChIKeyQWRUQOOPBBMVLQ-UHFFFAOYSA-N
XLogP3.98
TPSA15.27 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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine (CID 79062833) is 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine is CNC(Cc1ccc(Cl)cc1)C1(N(C)C)CCCC(C)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine?
The InChIKey is QWRUQOOPBBMVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-14-6-5-11-18(13-14,21(3)4)17(20-2)12-15-7-9-16(19)10-8-15/h7-10,14,17,20H,5-6,11-13H2,1-4H3.
What are the key properties of 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine?
1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine has a molecular weight of 308.90 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-1-(methylamino)ethyl]-N,N,3-trimethylcyclohexan-1-amine is sourced from PubChem (CID 79062833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).