N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine

C18H28ClNO — CID 81034269

IUPACN-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1cc(Cl)ccc1OC
InChIInChI=1S/C18H28ClNO/c1-4-9-20-12-14-6-5-13(2)10-16(14)17-11-15(19)7-8-18(17)21-3/h7-8,11,13-14,16,20H,4-6,9-10,12H2,1-3H3
InChIKeyBQINXSDKGADXIP-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.87
Rot. Bonds6

About N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine

N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine (PubChem CID 81034269) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine
PubChem CID81034269
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC NameN-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1cc(Cl)ccc1OC
InChIInChI=1S/C18H28ClNO/c1-4-9-20-12-14-6-5-13(2)10-16(14)17-11-15(19)7-8-18(17)21-3/h7-8,11,13-14,16,20H,4-6,9-10,12H2,1-3H3
InChIKeyBQINXSDKGADXIP-UHFFFAOYSA-N
XLogP4.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]ethanamine
CID 81032180
N-[[2-(5-fluoro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 82772303
N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81032114
N-[[2-(5-fluoro-2-methoxyphenyl)cyclobutyl]methyl]propan-1-amine
CID 82782284
N-[[2-[(5-chloro-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81017307
1-[2-(5-chloro-2-methoxyphenyl)cyclobutyl]-N-methylmethanamine
CID 81016874
N-[[2-(5-bromo-2-methoxyphenyl)cyclopropyl]methyl]propan-1-amine
CID 62708175
1-[2-(5-fluoro-2-methoxyphenyl)-4-methylcyclohexyl]-N-methylmethanamine
CID 82782631
N-[[2-(2,5-dimethoxyphenyl)cyclopentyl]methyl]propan-1-amine
CID 81033055
N-[[2-(2-chloro-3,4-dimethoxyphenyl)cyclopropyl]methyl]propan-1-amine
CID 63631896
N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
CID 81033499
N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81031514

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine (CID 81034269) is N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)CC1c1cc(Cl)ccc1OC.
What is the InChIKey of N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The InChIKey is BQINXSDKGADXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-4-9-20-12-14-6-5-13(2)10-16(14)17-11-15(19)7-8-18(17)21-3/h7-8,11,13-14,16,20H,4-6,9-10,12H2,1-3H3.
What are the key properties of N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine has a molecular weight of 309.88 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81034269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).