trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine

C22H30N2O2 — CID 132575811

IUPACtrans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
SMILESCOc1cccc(CN[C@H]2CCCC[C@@H]2NCc2cccc(OC)c2)c1
InChIInChI=1S/C22H30N2O2/c1-25-19-9-5-7-17(13-19)15-23-21-11-3-4-12-22(21)24-16-18-8-6-10-20(14-18)26-2/h5-10,13-14,21-24H,3-4,11-12,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyOSFWDUSXDVOBBC-VXKWHMMOSA-N
MW354.49 g/mol
LogP3.89
Rot. Bonds8

About trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine

trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine (PubChem CID 132575811) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
PubChem CID132575811
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Nametrans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
SMILESCOc1cccc(CN[C@H]2CCCC[C@@H]2NCc2cccc(OC)c2)c1
InChIInChI=1S/C22H30N2O2/c1-25-19-9-5-7-17(13-19)15-23-21-11-3-4-12-22(21)24-16-18-8-6-10-20(14-18)26-2/h5-10,13-14,21-24H,3-4,11-12,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyOSFWDUSXDVOBBC-VXKWHMMOSA-N
XLogP3.89
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[(3-methoxyphenyl)methyl]cyclohexan-1-amine
CID 60874496
2-ethyl-N-[(3-methoxyphenyl)methyl]cyclopentan-1-amine
CID 115691352
N-[(3-methoxyphenyl)methyl]-2-pyrrolidin-2-ylcyclohexan-1-amine
CID 79536668
trans-(1R,2R)-1-N,2-N-bis[(4-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 11314223
N-[(3-methoxyphenyl)methyl]-2-pyrrolidin-2-ylcyclopentan-1-amine
CID 79544582
2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]cyclopentan-1-amine
CID 43734304
3-cyclopropyl-N-[(3-methoxyphenyl)methyl]cyclohexan-1-amine
CID 64623988
1-cyclobutyl-N-[(3-methoxyphenyl)methyl]methanamine
CID 43298537
N-[(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 62707677
(4R)-N-[(3-methoxyphenyl)methyl]oxepan-4-amine
CID 124512291
3-methoxy-N-[(3-methoxyphenyl)methyl]cyclobutan-1-amine
CID 104587979
(1S)-1-cycloheptyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 81390552

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine (CID 132575811) is trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine is COc1cccc(CN[C@H]2CCCC[C@@H]2NCc2cccc(OC)c2)c1.
What is the InChIKey of trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine?
The InChIKey is OSFWDUSXDVOBBC-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-25-19-9-5-7-17(13-19)15-23-21-11-3-4-12-22(21)24-16-18-8-6-10-20(14-18)26-2/h5-10,13-14,21-24H,3-4,11-12,15-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine?
trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine has a molecular weight of 354.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 132575811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).