(2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine

C7H12ClN3 — CID 88999055

IUPAC(2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine
SMILESC[C@@H](Cc1cn(C)cn1)NCl
InChIInChI=1S/C7H12ClN3/c1-6(10-8)3-7-4-11(2)5-9-7/h4-6,10H,3H2,1-2H3/t6-/m0/s1
InChIKeyBMZXUCNZQQJVCC-LURJTMIESA-N
MW173.65 g/mol
LogP1.09
Rot. Bonds3

About (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine

(2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine (PubChem CID 88999055) has the molecular formula C7H12ClN3 and a molecular weight of 173.65 g/mol. Its IUPAC name is (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine
PubChem CID88999055
Molecular FormulaC7H12ClN3
Molecular Weight173.65 g/mol
Exact Mass173.07
IUPAC Name(2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine
SMILESC[C@@H](Cc1cn(C)cn1)NCl
InChIInChI=1S/C7H12ClN3/c1-6(10-8)3-7-4-11(2)5-9-7/h4-6,10H,3H2,1-2H3/t6-/m0/s1
InChIKeyBMZXUCNZQQJVCC-LURJTMIESA-N
XLogP1.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.65
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine?
The IUPAC name of (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine (CID 88999055) is (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine.
What is the SMILES notation for (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine?
The canonical SMILES for (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine is C[C@@H](Cc1cn(C)cn1)NCl.
What is the InChIKey of (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine?
The InChIKey is BMZXUCNZQQJVCC-LURJTMIESA-N. The full InChI is InChI=1S/C7H12ClN3/c1-6(10-8)3-7-4-11(2)5-9-7/h4-6,10H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine?
(2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine has a molecular weight of 173.65 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine is sourced from PubChem (CID 88999055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).