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

C18H29ClN2 — CID 102627706

IUPAC4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine
SMILESCC1C(N)CCC(CN(C)Cc2ccc(Cl)cc2)C1(C)C
InChIInChI=1S/C18H29ClN2/c1-13-17(20)10-7-15(18(13,2)3)12-21(4)11-14-5-8-16(19)9-6-14/h5-6,8-9,13,15,17H,7,10-12,20H2,1-4H3
InChIKeyWTDBGAXNEBXOSM-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.17
Rot. Bonds4

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

4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine (PubChem CID 102627706) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine
PubChem CID102627706
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine
SMILESCC1C(N)CCC(CN(C)Cc2ccc(Cl)cc2)C1(C)C
InChIInChI=1S/C18H29ClN2/c1-13-17(20)10-7-15(18(13,2)3)12-21(4)11-14-5-8-16(19)9-6-14/h5-6,8-9,13,15,17H,7,10-12,20H2,1-4H3
InChIKeyWTDBGAXNEBXOSM-UHFFFAOYSA-N
XLogP4.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine?
The IUPAC name of 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine (CID 102627706) is 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine.
What is the SMILES notation for 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine?
The canonical SMILES for 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine is CC1C(N)CCC(CN(C)Cc2ccc(Cl)cc2)C1(C)C.
What is the InChIKey of 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine?
The InChIKey is WTDBGAXNEBXOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-13-17(20)10-7-15(18(13,2)3)12-21(4)11-14-5-8-16(19)9-6-14/h5-6,8-9,13,15,17H,7,10-12,20H2,1-4H3.
What are the key properties of 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine?
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine has a molecular weight of 308.90 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,3,3-trimethylcyclohexan-1-amine is sourced from PubChem (CID 102627706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).