1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine

C17H26ClN3 — CID 142058036

IUPAC1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine
SMILESCC.CC1(C)C[C@H]1c1cccc(Cl)c1.Cc1cnc(N)[nH]1
InChIInChI=1S/C11H13Cl.C4H7N3.C2H6/c1-11(2)7-10(11)8-4-3-5-9(12)6-8;1-3-2-6-4(5)7-3;1-2/h3-6,10H,7H2,1-2H3;2H,1H3,(H3,5,6,7);1-2H3/t10-;;/m0../s1
InChIKeyVDVNWNCNJFXAGW-XRIOVQLTSA-N
MW307.87 g/mol
LogP5.18
Rot. Bonds1

About 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine

1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine (PubChem CID 142058036) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine.

Molecular Properties

Compound Name1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine
PubChem CID142058036
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine
SMILESCC.CC1(C)C[C@H]1c1cccc(Cl)c1.Cc1cnc(N)[nH]1
InChIInChI=1S/C11H13Cl.C4H7N3.C2H6/c1-11(2)7-10(11)8-4-3-5-9(12)6-8;1-3-2-6-4(5)7-3;1-2/h3-6,10H,7H2,1-2H3;2H,1H3,(H3,5,6,7);1-2H3/t10-;;/m0../s1
InChIKeyVDVNWNCNJFXAGW-XRIOVQLTSA-N
XLogP5.18
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.87
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine?
The IUPAC name of 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine (CID 142058036) is 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine.
What is the SMILES notation for 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine?
The canonical SMILES for 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine is CC.CC1(C)C[C@H]1c1cccc(Cl)c1.Cc1cnc(N)[nH]1.
What is the InChIKey of 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine?
The InChIKey is VDVNWNCNJFXAGW-XRIOVQLTSA-N. The full InChI is InChI=1S/C11H13Cl.C4H7N3.C2H6/c1-11(2)7-10(11)8-4-3-5-9(12)6-8;1-3-2-6-4(5)7-3;1-2/h3-6,10H,7H2,1-2H3;2H,1H3,(H3,5,6,7);1-2H3/t10-;;/m0../s1.
What are the key properties of 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine?
1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine has a molecular weight of 307.87 g/mol, XLogP of 5.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1R)-2,2-dimethylcyclopropyl]benzene;ethane;5-methyl-1H-imidazol-2-amine is sourced from PubChem (CID 142058036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).