(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine

C16H21Cl2N3 — CID 67214436

IUPAC(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine
SMILESCCCCCC[C@H](N)c1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C16H21Cl2N3/c1-2-3-4-5-6-14(19)16-20-10-15(21-16)11-7-8-12(17)13(18)9-11/h7-10,14H,2-6,19H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyNVKNMZNWHZUFBE-AWEZNQCLSA-N
MW326.27 g/mol
LogP5.35
Rot. Bonds7

About (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine

(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine (PubChem CID 67214436) has the molecular formula C16H21Cl2N3 and a molecular weight of 326.27 g/mol. Its IUPAC name is (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine
PubChem CID67214436
Molecular FormulaC16H21Cl2N3
Molecular Weight326.27 g/mol
Exact Mass325.11
IUPAC Name(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine
SMILESCCCCCC[C@H](N)c1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C16H21Cl2N3/c1-2-3-4-5-6-14(19)16-20-10-15(21-16)11-7-8-12(17)13(18)9-11/h7-10,14H,2-6,19H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyNVKNMZNWHZUFBE-AWEZNQCLSA-N
XLogP5.35
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.27
LogP ≤ 55.35
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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Related Compounds

(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine
CID 67214458
(1S)-1-(5-phenyl-1H-imidazol-2-yl)pentan-1-amine
CID 67213867
2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]butan-1-amine
CID 65232570
3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile
CID 63992522
2-chloro-5-(3,4-dichlorophenyl)-1H-imidazole
CID 116884455
1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methoxypropan-1-amine
CID 62476983
1-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]butan-1-amine
CID 43650551
1-[5-(furan-2-yl)-1H-imidazol-2-yl]pentan-1-amine
CID 60846811
1-[5-(3-methylthiophen-2-yl)-1H-imidazol-2-yl]pentan-1-amine
CID 63990889
1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-3-methoxypropan-1-amine
CID 62476987
1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine
CID 43651719
N-[(2-chlorophenyl)methyl]-1-(5-phenyl-1H-imidazol-2-yl)heptan-1-amine
CID 10177913

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine?
The IUPAC name of (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine (CID 67214436) is (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine.
What is the SMILES notation for (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine?
The canonical SMILES for (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine is CCCCCC[C@H](N)c1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine?
The InChIKey is NVKNMZNWHZUFBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21Cl2N3/c1-2-3-4-5-6-14(19)16-20-10-15(21-16)11-7-8-12(17)13(18)9-11/h7-10,14H,2-6,19H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine?
(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine has a molecular weight of 326.27 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]heptan-1-amine is sourced from PubChem (CID 67214436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).