(2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine

C16H23N3 — CID 97228959

IUPAC(2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine
SMILESCc1ccccc1C[C@H](C)NCCCn1ccnc1
InChIInChI=1S/C16H23N3/c1-14-6-3-4-7-16(14)12-15(2)18-8-5-10-19-11-9-17-13-19/h3-4,6-7,9,11,13,15,18H,5,8,10,12H2,1-2H3/t15-/m0/s1
InChIKeyLRMBTUCSRKSKKT-HNNXBMFYSA-N
MW257.38 g/mol
LogP2.80
Rot. Bonds7

About (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine

(2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine (PubChem CID 97228959) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine
PubChem CID97228959
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name(2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine
SMILESCc1ccccc1C[C@H](C)NCCCn1ccnc1
InChIInChI=1S/C16H23N3/c1-14-6-3-4-7-16(14)12-15(2)18-8-5-10-19-11-9-17-13-19/h3-4,6-7,9,11,13,15,18H,5,8,10,12H2,1-2H3/t15-/m0/s1
InChIKeyLRMBTUCSRKSKKT-HNNXBMFYSA-N
XLogP2.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)propan-2-amine
CID 57069299
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939
N-[1-(2-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 43126802
(2R)-N-(3-imidazol-1-ylpropyl)-1-methoxypropan-2-amine
CID 94210912
3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811
4-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)butan-2-amine
CID 43478949
N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51155778
1-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylpropan-2-amine
CID 65025528
N-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43925978
N-(3-imidazol-1-ylpropyl)-2-methylpentan-3-amine
CID 43773808
1-(2-methylphenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 54864805
1-cyclopropyl-N-(3-imidazol-1-ylpropyl)-2-methylpropan-1-amine
CID 115704915

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine?
The IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine (CID 97228959) is (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine.
What is the SMILES notation for (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine?
The canonical SMILES for (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine is Cc1ccccc1C[C@H](C)NCCCn1ccnc1.
What is the InChIKey of (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine?
The InChIKey is LRMBTUCSRKSKKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23N3/c1-14-6-3-4-7-16(14)12-15(2)18-8-5-10-19-11-9-17-13-19/h3-4,6-7,9,11,13,15,18H,5,8,10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine?
(2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine has a molecular weight of 257.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-imidazol-1-ylpropyl)-1-(2-methylphenyl)propan-2-amine is sourced from PubChem (CID 97228959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).