1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine

C16H27N3O — CID 79458843

IUPAC1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine
SMILESCOc1ccc(CN(C)C)cc1NC1CCCC(N)C1
InChIInChI=1S/C16H27N3O/c1-19(2)11-12-7-8-16(20-3)15(9-12)18-14-6-4-5-13(17)10-14/h7-9,13-14,18H,4-6,10-11,17H2,1-3H3
InChIKeyBWDLVXPGKAODRU-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.44
Rot. Bonds5

About 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine

1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine (PubChem CID 79458843) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine
PubChem CID79458843
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine
SMILESCOc1ccc(CN(C)C)cc1NC1CCCC(N)C1
InChIInChI=1S/C16H27N3O/c1-19(2)11-12-7-8-16(20-3)15(9-12)18-14-6-4-5-13(17)10-14/h7-9,13-14,18H,4-6,10-11,17H2,1-3H3
InChIKeyBWDLVXPGKAODRU-UHFFFAOYSA-N
XLogP2.44
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(dimethylamino)methyl]-2-methoxy-N-(3-methylcyclohexyl)aniline
CID 43686520
5-[(dimethylamino)methyl]-2-methoxy-N-(3-methylcyclopentyl)aniline
CID 64501060
1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458282
1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,3-diamine
CID 79458725
N-cyclobutyl-5-[(dimethylamino)methyl]-2-methylaniline
CID 115885128
5-[(dimethylamino)methyl]-2-methoxy-N-propan-2-ylaniline
CID 43686566
3-N-[4-[(dimethylamino)methyl]phenyl]cyclopentane-1,3-diamine
CID 79462759
1-N-(2-methoxy-5-methylphenyl)cyclobutane-1,3-diamine
CID 80559082
5-[(dimethylamino)methyl]-N-(2,2-dimethylpropyl)-2-methoxyaniline
CID 61324530
1-N-(2-ethoxyphenyl)cyclohexane-1,3-diamine
CID 79459001
N-[4-[(3-aminocyclohexyl)amino]-2-methoxyphenyl]acetamide
CID 79458739
1-N-[1-(3,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-diamine
CID 79459154

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine (CID 79458843) is 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine is COc1ccc(CN(C)C)cc1NC1CCCC(N)C1.
What is the InChIKey of 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine?
The InChIKey is BWDLVXPGKAODRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-19(2)11-12-7-8-16(20-3)15(9-12)18-14-6-4-5-13(17)10-14/h7-9,13-14,18H,4-6,10-11,17H2,1-3H3.
What are the key properties of 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine?
1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine has a molecular weight of 277.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 79458843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).