N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine

C17H26ClN3 — CID 114849159

IUPACN-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1N1CCN(C2CC2)CC1
InChIInChI=1S/C17H26ClN3/c1-2-7-19-13-14-3-4-15(18)12-17(14)21-10-8-20(9-11-21)16-5-6-16/h3-4,12,16,19H,2,5-11,13H2,1H3
InChIKeyPFMXDQYQHSYCRB-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.12
Rot. Bonds6

About N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine

N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 114849159) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID114849159
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC NameN-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1N1CCN(C2CC2)CC1
InChIInChI=1S/C17H26ClN3/c1-2-7-19-13-14-3-4-15(18)12-17(14)21-10-8-20(9-11-21)16-5-6-16/h3-4,12,16,19H,2,5-11,13H2,1H3
InChIKeyPFMXDQYQHSYCRB-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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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Related Compounds

N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114849168
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114849158
N-[[4-chloro-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851547
N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 114847307
N-[[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114851609
N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114851293
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499371
N-[[4-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114850723
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[4-chloro-2-(4-ethylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114847648

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine (CID 114849159) is N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1N1CCN(C2CC2)CC1.
What is the InChIKey of N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is PFMXDQYQHSYCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-2-7-19-13-14-3-4-15(18)12-17(14)21-10-8-20(9-11-21)16-5-6-16/h3-4,12,16,19H,2,5-11,13H2,1H3.
What are the key properties of N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 307.87 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114849159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).