1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine

C18H29ClN2O — CID 151263073

IUPAC1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine
SMILESCOc1cc(C(C)(NC2CCC(C)CC2)N(C)C)ccc1Cl
InChIInChI=1S/C18H29ClN2O/c1-13-6-9-15(10-7-13)20-18(2,21(3)4)14-8-11-16(19)17(12-14)22-5/h8,11-13,15,20H,6-7,9-10H2,1-5H3
InChIKeyNUTFUDBCXJCTIX-UHFFFAOYSA-N
MW324.90 g/mol
LogP4.25
Rot. Bonds5

About 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine

1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine (PubChem CID 151263073) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine
PubChem CID151263073
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine
SMILESCOc1cc(C(C)(NC2CCC(C)CC2)N(C)C)ccc1Cl
InChIInChI=1S/C18H29ClN2O/c1-13-6-9-15(10-7-13)20-18(2,21(3)4)14-8-11-16(19)17(12-14)22-5/h8,11-13,15,20H,6-7,9-10H2,1-5H3
InChIKeyNUTFUDBCXJCTIX-UHFFFAOYSA-N
XLogP4.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
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CID 62595328
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2-(4-chloro-3-methoxyphenyl)-2,2-difluoroacetic acid
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2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine (CID 151263073) is 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine is COc1cc(C(C)(NC2CCC(C)CC2)N(C)C)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine?
The InChIKey is NUTFUDBCXJCTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O/c1-13-6-9-15(10-7-13)20-18(2,21(3)4)14-8-11-16(19)17(12-14)22-5/h8,11-13,15,20H,6-7,9-10H2,1-5H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine?
1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine has a molecular weight of 324.90 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-1-N',1-N'-dimethyl-1-N-(4-methylcyclohexyl)ethane-1,1-diamine is sourced from PubChem (CID 151263073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).