3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine

C14H25ClN4 — CID 174466047

IUPAC3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine
SMILESCC(C)(N)CN1CCNCC1.Nc1cccc(Cl)c1
InChIInChI=1S/C8H19N3.C6H6ClN/c1-8(2,9)7-11-5-3-10-4-6-11;7-5-2-1-3-6(8)4-5/h10H,3-7,9H2,1-2H3;1-4H,8H2
InChIKeyZZUXQNIXTVNLSA-UHFFFAOYSA-N
MW284.83 g/mol
LogP1.55
Rot. Bonds2

About 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine

3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine (PubChem CID 174466047) has the molecular formula C14H25ClN4 and a molecular weight of 284.83 g/mol. Its IUPAC name is 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine.

Molecular Properties

Compound Name3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine
PubChem CID174466047
Molecular FormulaC14H25ClN4
Molecular Weight284.83 g/mol
Exact Mass284.18
IUPAC Name3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine
SMILESCC(C)(N)CN1CCNCC1.Nc1cccc(Cl)c1
InChIInChI=1S/C8H19N3.C6H6ClN/c1-8(2,9)7-11-5-3-10-4-6-11;7-5-2-1-3-6(8)4-5/h10H,3-7,9H2,1-2H3;1-4H,8H2
InChIKeyZZUXQNIXTVNLSA-UHFFFAOYSA-N
XLogP1.55
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine?
The IUPAC name of 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine (CID 174466047) is 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine.
What is the SMILES notation for 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine?
The canonical SMILES for 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine is CC(C)(N)CN1CCNCC1.Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine?
The InChIKey is ZZUXQNIXTVNLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3.C6H6ClN/c1-8(2,9)7-11-5-3-10-4-6-11;7-5-2-1-3-6(8)4-5/h10H,3-7,9H2,1-2H3;1-4H,8H2.
What are the key properties of 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine?
3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine has a molecular weight of 284.83 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline;2-methyl-1-piperazin-1-ylpropan-2-amine is sourced from PubChem (CID 174466047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).