N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine

C16H24ClN3 — CID 155533943

IUPACN-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine
SMILESCN1CCN([C@@H]2C[C@@H]2CNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H24ClN3/c1-19-6-8-20(9-7-19)16-10-14(16)12-18-11-13-2-4-15(17)5-3-13/h2-5,14,16,18H,6-12H2,1H3/t14-,16-/m1/s1
InChIKeyPOEBZLTYQNQAIO-GDBMZVCRSA-N
MW293.84 g/mol
LogP2.07
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine

N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine (PubChem CID 155533943) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine
PubChem CID155533943
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine
SMILESCN1CCN([C@@H]2C[C@@H]2CNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H24ClN3/c1-19-6-8-20(9-7-19)16-10-14(16)12-18-11-13-2-4-15(17)5-3-13/h2-5,14,16,18H,6-12H2,1H3/t14-,16-/m1/s1
InChIKeyPOEBZLTYQNQAIO-GDBMZVCRSA-N
XLogP2.07
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine (CID 155533943) is N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine is CN1CCN([C@@H]2C[C@@H]2CNCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine?
The InChIKey is POEBZLTYQNQAIO-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H24ClN3/c1-19-6-8-20(9-7-19)16-10-14(16)12-18-11-13-2-4-15(17)5-3-13/h2-5,14,16,18H,6-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine?
N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine has a molecular weight of 293.84 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[(1R,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]methanamine is sourced from PubChem (CID 155533943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).