4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine

C21H25ClN2 — CID 170087346

IUPAC4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N[C@H]2CC2c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H25ClN2/c22-17-7-5-15(6-8-17)14-1-3-16(4-2-14)20-13-21(20)24-19-11-9-18(23)10-12-19/h1-8,18-21,24H,9-13,23H2/t18?,19?,20?,21-/m0/s1
InChIKeyLQYQJOCXYVTVDS-FNNAPWSISA-N
MW340.90 g/mol
LogP4.72
Rot. Bonds4

About 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine

4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine (PubChem CID 170087346) has the molecular formula C21H25ClN2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine
PubChem CID170087346
Molecular FormulaC21H25ClN2
Molecular Weight340.90 g/mol
Exact Mass340.17
IUPAC Name4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N[C@H]2CC2c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H25ClN2/c22-17-7-5-15(6-8-17)14-1-3-16(4-2-14)20-13-21(20)24-19-11-9-18(23)10-12-19/h1-8,18-21,24H,9-13,23H2/t18?,19?,20?,21-/m0/s1
InChIKeyLQYQJOCXYVTVDS-FNNAPWSISA-N
XLogP4.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine (CID 170087346) is 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine is NC1CCC(N[C@H]2CC2c2ccc(-c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine?
The InChIKey is LQYQJOCXYVTVDS-FNNAPWSISA-N. The full InChI is InChI=1S/C21H25ClN2/c22-17-7-5-15(6-8-17)14-1-3-16(4-2-14)20-13-21(20)24-19-11-9-18(23)10-12-19/h1-8,18-21,24H,9-13,23H2/t18?,19?,20?,21-/m0/s1.
What are the key properties of 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine?
4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine has a molecular weight of 340.90 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 170087346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).