(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine

C16H22BrN3 — CID 67214458

IUPAC(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine
SMILESCCCCCC[C@H](N)c1ncc(-c2cccc(Br)c2)[nH]1
InChIInChI=1S/C16H22BrN3/c1-2-3-4-5-9-14(18)16-19-11-15(20-16)12-7-6-8-13(17)10-12/h6-8,10-11,14H,2-5,9,18H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyNJOXSHSVXHYPAA-AWEZNQCLSA-N
MW336.28 g/mol
LogP4.81
Rot. Bonds7

About (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine

(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine (PubChem CID 67214458) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine
PubChem CID67214458
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine
SMILESCCCCCC[C@H](N)c1ncc(-c2cccc(Br)c2)[nH]1
InChIInChI=1S/C16H22BrN3/c1-2-3-4-5-9-14(18)16-19-11-15(20-16)12-7-6-8-13(17)10-12/h6-8,10-11,14H,2-5,9,18H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyNJOXSHSVXHYPAA-AWEZNQCLSA-N
XLogP4.81
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine?
The IUPAC name of (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine (CID 67214458) is (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine.
What is the SMILES notation for (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine?
The canonical SMILES for (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine is CCCCCC[C@H](N)c1ncc(-c2cccc(Br)c2)[nH]1.
What is the InChIKey of (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine?
The InChIKey is NJOXSHSVXHYPAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-2-3-4-5-9-14(18)16-19-11-15(20-16)12-7-6-8-13(17)10-12/h6-8,10-11,14H,2-5,9,18H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine?
(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine is sourced from PubChem (CID 67214458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).