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

C22H28N2O — CID 135367914

IUPAC1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)([C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H28N2O/c23-18-10-12-22(24,13-11-18)21-14-20(21)17-6-8-19(9-7-17)25-15-16-4-2-1-3-5-16/h1-9,18,20-21H,10-15,23-24H2/t18?,20-,21+,22?/m0/s1
InChIKeyZBWUTEIHQKSPQF-KSBZDLFUSA-N
MW336.48 g/mol
LogP3.97
Rot. Bonds5

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

1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine (PubChem CID 135367914) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine
PubChem CID135367914
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)([C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H28N2O/c23-18-10-12-22(24,13-11-18)21-14-20(21)17-6-8-19(9-7-17)25-15-16-4-2-1-3-5-16/h1-9,18,20-21H,10-15,23-24H2/t18?,20-,21+,22?/m0/s1
InChIKeyZBWUTEIHQKSPQF-KSBZDLFUSA-N
XLogP3.97
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine (CID 135367914) is 1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine is NC1CCC(N)([C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine?
The InChIKey is ZBWUTEIHQKSPQF-KSBZDLFUSA-N. The full InChI is InChI=1S/C22H28N2O/c23-18-10-12-22(24,13-11-18)21-14-20(21)17-6-8-19(9-7-17)25-15-16-4-2-1-3-5-16/h1-9,18,20-21H,10-15,23-24H2/t18?,20-,21+,22?/m0/s1.
What are the key properties of 1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine?
1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine has a molecular weight of 336.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 135367914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).