1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride

C6H12Cl3N3 — CID 19812378

IUPAC1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride
SMILESCl.Cl.NC(CCl)Cc1cnc[nH]1
InChIInChI=1S/C6H10ClN3.2ClH/c7-2-5(8)1-6-3-9-4-10-6;;/h3-5H,1-2,8H2,(H,9,10);2*1H
InChIKeyNHHTYWGJXPXPLV-UHFFFAOYSA-N
MW232.54 g/mol
LogP1.36
Rot. Bonds3

About 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride

1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride (PubChem CID 19812378) has the molecular formula C6H12Cl3N3 and a molecular weight of 232.54 g/mol. Its IUPAC name is 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride.

Molecular Properties

Compound Name1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride
PubChem CID19812378
Molecular FormulaC6H12Cl3N3
Molecular Weight232.54 g/mol
Exact Mass231.01
IUPAC Name1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride
SMILESCl.Cl.NC(CCl)Cc1cnc[nH]1
InChIInChI=1S/C6H10ClN3.2ClH/c7-2-5(8)1-6-3-9-4-10-6;;/h3-5H,1-2,8H2,(H,9,10);2*1H
InChIKeyNHHTYWGJXPXPLV-UHFFFAOYSA-N
XLogP1.36
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.54
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-imidazol-5-yl)pentan-2-amine
CID 84752942
3-(1H-imidazol-5-yl)-1-N-methylpropane-1,2-diamine
CID 22084622
(2R)-1-(1H-imidazol-5-yl)propan-2-amine chloride
CID 53313193
2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride
CID 87164507
2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride
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CID 517335
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
[2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate
CID 845
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
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(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
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3-amino-4-(1H-imidazol-5-yl)butan-2-ol
CID 123261764

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride?
The IUPAC name of 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride (CID 19812378) is 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride.
What is the SMILES notation for 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride?
The canonical SMILES for 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride is Cl.Cl.NC(CCl)Cc1cnc[nH]1.
What is the InChIKey of 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride?
The InChIKey is NHHTYWGJXPXPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3.2ClH/c7-2-5(8)1-6-3-9-4-10-6;;/h3-5H,1-2,8H2,(H,9,10);2*1H.
What are the key properties of 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride?
1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride has a molecular weight of 232.54 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride is sourced from PubChem (CID 19812378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).