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

C17H26ClN3 — CID 155538072

IUPACN-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine
SMILESCN1CCN([C@@H]2C[C@@H]2CCNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3/c1-20-8-10-21(11-9-20)17-12-15(17)6-7-19-13-14-2-4-16(18)5-3-14/h2-5,15,17,19H,6-13H2,1H3/t15-,17+/m0/s1
InChIKeyXPDQKBVFGXKRBJ-DOTOQJQBSA-N
MW307.87 g/mol
LogP2.46
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine (PubChem CID 155538072) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine
PubChem CID155538072
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine
SMILESCN1CCN([C@@H]2C[C@@H]2CCNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3/c1-20-8-10-21(11-9-20)17-12-15(17)6-7-19-13-14-2-4-16(18)5-3-14/h2-5,15,17,19H,6-13H2,1H3/t15-,17+/m0/s1
InChIKeyXPDQKBVFGXKRBJ-DOTOQJQBSA-N
XLogP2.46
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine (CID 155538072) is N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine is CN1CCN([C@@H]2C[C@@H]2CCNCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine?
The InChIKey is XPDQKBVFGXKRBJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-20-8-10-21(11-9-20)17-12-15(17)6-7-19-13-14-2-4-16(18)5-3-14/h2-5,15,17,19H,6-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine?
N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine has a molecular weight of 307.87 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(4-methylpiperazin-1-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 155538072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).