(2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine

C13H16ClN3 — CID 7205295

IUPAC(2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine
SMILESClC[C@H](Cc1cnc[nH]1)NCc1ccccc1
InChIInChI=1S/C13H16ClN3/c14-7-12(6-13-9-15-10-17-13)16-8-11-4-2-1-3-5-11/h1-5,9-10,12,16H,6-8H2,(H,15,17)/t12-/m0/s1
InChIKeyUJXAKNNVMUDNLF-LBPRGKRZSA-N
MW249.75 g/mol
LogP2.35
Rot. Bonds6

About (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine

(2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine (PubChem CID 7205295) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine
PubChem CID7205295
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name(2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine
SMILESClC[C@H](Cc1cnc[nH]1)NCc1ccccc1
InChIInChI=1S/C13H16ClN3/c14-7-12(6-13-9-15-10-17-13)16-8-11-4-2-1-3-5-11/h1-5,9-10,12,16H,6-8H2,(H,15,17)/t12-/m0/s1
InChIKeyUJXAKNNVMUDNLF-LBPRGKRZSA-N
XLogP2.35
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.35
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

(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
(2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol
CID 102610097
5-(2,3-diphenylpropyl)-1H-imidazole
CID 10491736
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
N-benzyl-1-(1H-imidazol-5-yl)-1-phenylmethanamine
CID 164896206
(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 68835809
N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65026156
1-chloro-N-[(3-chlorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025931
(1R)-N-(1H-imidazol-5-ylmethyl)-1-phenylethanamine
CID 63714042
1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride
CID 19812378
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine?
The IUPAC name of (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine (CID 7205295) is (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine.
What is the SMILES notation for (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine?
The canonical SMILES for (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine is ClC[C@H](Cc1cnc[nH]1)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine?
The InChIKey is UJXAKNNVMUDNLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-7-12(6-13-9-15-10-17-13)16-8-11-4-2-1-3-5-11/h1-5,9-10,12,16H,6-8H2,(H,15,17)/t12-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine?
(2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine has a molecular weight of 249.75 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine is sourced from PubChem (CID 7205295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).