4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine

C23H30N2O — CID 137462773

IUPAC4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine
SMILESCNC1CCC(N)([C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H30N2O/c1-25-19-11-13-23(24,14-12-19)22-15-21(22)18-7-9-20(10-8-18)26-16-17-5-3-2-4-6-17/h2-10,19,21-22,25H,11-16,24H2,1H3/t19?,21-,22+,23?/m0/s1
InChIKeyJCVHVDWXVKTDSD-XOUFRROXSA-N
MW350.51 g/mol
LogP4.23
Rot. Bonds6

About 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine

4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine (PubChem CID 137462773) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine
PubChem CID137462773
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine
SMILESCNC1CCC(N)([C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H30N2O/c1-25-19-11-13-23(24,14-12-19)22-15-21(22)18-7-9-20(10-8-18)26-16-17-5-3-2-4-6-17/h2-10,19,21-22,25H,11-16,24H2,1H3/t19?,21-,22+,23?/m0/s1
InChIKeyJCVHVDWXVKTDSD-XOUFRROXSA-N
XLogP4.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine (CID 137462773) is 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine is CNC1CCC(N)([C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine?
The InChIKey is JCVHVDWXVKTDSD-XOUFRROXSA-N. The full InChI is InChI=1S/C23H30N2O/c1-25-19-11-13-23(24,14-12-19)22-15-21(22)18-7-9-20(10-8-18)26-16-17-5-3-2-4-6-17/h2-10,19,21-22,25H,11-16,24H2,1H3/t19?,21-,22+,23?/m0/s1.
What are the key properties of 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine?
4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine has a molecular weight of 350.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 137462773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).