(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine

C21H23N3 — CID 95212642

IUPAC(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine
SMILESCC[C@H](C)N(CC#Cc1ccccc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H23N3/c1-3-17(2)24(15-9-12-18-10-5-4-6-11-18)16-21-22-19-13-7-8-14-20(19)23-21/h4-8,10-11,13-14,17H,3,15-16H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyVOAJXIZSFJAZSP-KRWDZBQOSA-N
MW317.44 g/mol
LogP4.22
Rot. Bonds5

About (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine

(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine (PubChem CID 95212642) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine
PubChem CID95212642
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine
SMILESCC[C@H](C)N(CC#Cc1ccccc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H23N3/c1-3-17(2)24(15-9-12-18-10-5-4-6-11-18)16-21-22-19-13-7-8-14-20(19)23-21/h4-8,10-11,13-14,17H,3,15-16H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyVOAJXIZSFJAZSP-KRWDZBQOSA-N
XLogP4.22
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(3-phenylprop-2-ynyl)butan-2-amine
CID 46989833
4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid
CID 46985046
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
2-[1H-benzimidazol-2-ylmethyl(propyl)amino]ethanol
CID 60691476
2-N,3-N-bis(1H-benzimidazol-2-ylmethyl)-2-N,3-N-dimethyl-1,4-diphenylbutane-2,3-diamine
CID 175787305
2-[[2-aminoethyl(butan-2-yl)amino]methyl]-3H-quinazolin-4-one
CID 137062638
3-[1H-benzimidazol-2-ylmethyl(benzyl)amino]-2-methylpropan-1-ol
CID 46985414
N-(1H-benzimidazol-2-ylmethyl)-N-ethylbutan-1-amine
CID 82335815
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258
N-(1H-benzimidazol-2-ylmethyl)propan-2-amine;dihydrochloride
CID 56773634
acetic acid;1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol;manganese
CID 91867985

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine?
The IUPAC name of (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine (CID 95212642) is (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine.
What is the SMILES notation for (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine?
The canonical SMILES for (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine is CC[C@H](C)N(CC#Cc1ccccc1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine?
The InChIKey is VOAJXIZSFJAZSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3/c1-3-17(2)24(15-9-12-18-10-5-4-6-11-18)16-21-22-19-13-7-8-14-20(19)23-21/h4-8,10-11,13-14,17H,3,15-16H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine?
(2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine has a molecular weight of 317.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-phenylprop-2-ynyl)butan-2-amine is sourced from PubChem (CID 95212642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).