N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine

C18H28ClNO — CID 103965738

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
SMILESCOc1ccc(CNC2CC(C)(C)CC(C)(C)C2)cc1Cl
InChIInChI=1S/C18H28ClNO/c1-17(2)9-14(10-18(3,4)12-17)20-11-13-6-7-16(21-5)15(19)8-13/h6-8,14,20H,9-12H2,1-5H3
InChIKeyINVUFNYNJPDFCV-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.04
Rot. Bonds4

About N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine (PubChem CID 103965738) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
PubChem CID103965738
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
SMILESCOc1ccc(CNC2CC(C)(C)CC(C)(C)C2)cc1Cl
InChIInChI=1S/C18H28ClNO/c1-17(2)9-14(10-18(3,4)12-17)20-11-13-6-7-16(21-5)15(19)8-13/h6-8,14,20H,9-12H2,1-5H3
InChIKeyINVUFNYNJPDFCV-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine
CID 115653478
N-[[4-(methoxymethyl)phenyl]methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103965630
N-[(4-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 112681857
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 60687154
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881518
2-fluoro-4-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenol
CID 107685969
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methyloxan-4-amine
CID 113321768
N-[(4-methoxy-3-nitrophenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881430
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563685
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103864559
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65082764

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine (CID 103965738) is N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine is COc1ccc(CNC2CC(C)(C)CC(C)(C)C2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The InChIKey is INVUFNYNJPDFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-17(2)9-14(10-18(3,4)12-17)20-11-13-6-7-16(21-5)15(19)8-13/h6-8,14,20H,9-12H2,1-5H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine has a molecular weight of 309.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine is sourced from PubChem (CID 103965738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).