4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine

C16H26N2O3 — CID 62312789

IUPAC4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine
SMILESCOc1cc(CNC2CCC(N)CC2)cc(OC)c1OC
InChIInChI=1S/C16H26N2O3/c1-19-14-8-11(9-15(20-2)16(14)21-3)10-18-13-6-4-12(17)5-7-13/h8-9,12-13,18H,4-7,10,17H2,1-3H3
InChIKeyAMQWAOCUNWNJDH-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.07
Rot. Bonds6

About 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine

4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 62312789) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine
PubChem CID62312789
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine
SMILESCOc1cc(CNC2CCC(N)CC2)cc(OC)c1OC
InChIInChI=1S/C16H26N2O3/c1-19-14-8-11(9-15(20-2)16(14)21-3)10-18-13-6-4-12(17)5-7-13/h8-9,12-13,18H,4-7,10,17H2,1-3H3
InChIKeyAMQWAOCUNWNJDH-UHFFFAOYSA-N
XLogP2.07
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(3,5-dimethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314391
4-[[(4-aminocyclohexyl)amino]methyl]-2-methoxyphenol
CID 62312790
(2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 11945324
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314200
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 60958120
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[(3,5-difluoro-4-methoxyphenyl)methyl]cyclopropanamine
CID 79891880
4-[[(4-ethylcyclohexyl)amino]methyl]-2,6-dimethoxyphenol
CID 60957872
N-[(3,5-dichloro-4-methoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 51138205
4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62319975
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclopentanamine
CID 119123293

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine (CID 62312789) is 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine is COc1cc(CNC2CCC(N)CC2)cc(OC)c1OC.
What is the InChIKey of 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is AMQWAOCUNWNJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-19-14-8-11(9-15(20-2)16(14)21-3)10-18-13-6-4-12(17)5-7-13/h8-9,12-13,18H,4-7,10,17H2,1-3H3.
What are the key properties of 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine?
4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 294.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 62312789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).