1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine

C17H28ClN3 — CID 81159332

IUPAC1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine
SMILESCC(C)CN1CCN(c2ccc(CC(C)N)cc2Cl)CC1
InChIInChI=1S/C17H28ClN3/c1-13(2)12-20-6-8-21(9-7-20)17-5-4-15(10-14(3)19)11-16(17)18/h4-5,11,13-14H,6-10,12,19H2,1-3H3
InChIKeyNEFNBDPNHYZNAT-UHFFFAOYSA-N
MW309.88 g/mol
LogP3.01
Rot. Bonds5

About 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine

1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine (PubChem CID 81159332) has the molecular formula C17H28ClN3 and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine
PubChem CID81159332
Molecular FormulaC17H28ClN3
Molecular Weight309.88 g/mol
Exact Mass309.20
IUPAC Name1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine
SMILESCC(C)CN1CCN(c2ccc(CC(C)N)cc2Cl)CC1
InChIInChI=1S/C17H28ClN3/c1-13(2)12-20-6-8-21(9-7-20)17-5-4-15(10-14(3)19)11-16(17)18/h4-5,11,13-14H,6-10,12,19H2,1-3H3
InChIKeyNEFNBDPNHYZNAT-UHFFFAOYSA-N
XLogP3.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine (CID 81159332) is 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine is CC(C)CN1CCN(c2ccc(CC(C)N)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine?
The InChIKey is NEFNBDPNHYZNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-13(2)12-20-6-8-21(9-7-20)17-5-4-15(10-14(3)19)11-16(17)18/h4-5,11,13-14H,6-10,12,19H2,1-3H3.
What are the key properties of 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine?
1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine has a molecular weight of 309.88 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine is sourced from PubChem (CID 81159332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).