N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine

C37H39Cl2N9 — CID 67184267

IUPACN-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine
SMILESCC(Nc1ncc[nH]1)c1cccc(Cl)c1Cl.Cc1ccccc1C(C)Nc1ncc[nH]1.c1ccc2cc(CNc3ncc[nH]3)ccc2c1
InChIInChI=1S/C14H13N3.C12H15N3.C11H11Cl2N3/c1-2-4-13-9-11(5-6-12(13)3-1)10-17-14-15-7-8-16-14;1-9-5-3-4-6-11(9)10(2)15-12-13-7-8-14-12;1-7(16-11-14-5-6-15-11)8-3-2-4-9(12)10(8)13/h1-9H,10H2,(H2,15,16,17);3-8,10H,1-2H3,(H2,13,14,15);2-7H,1H3,(H2,14,15,16)
InChIKeyFKRDZNAFAOKLAP-UHFFFAOYSA-N
MW680.69 g/mol
LogP9.96
Rot. Bonds9

About N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine

N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine (PubChem CID 67184267) has the molecular formula C37H39Cl2N9 and a molecular weight of 680.69 g/mol. Its IUPAC name is N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine
PubChem CID67184267
Molecular FormulaC37H39Cl2N9
Molecular Weight680.69 g/mol
Exact Mass679.27
IUPAC NameN-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine
SMILESCC(Nc1ncc[nH]1)c1cccc(Cl)c1Cl.Cc1ccccc1C(C)Nc1ncc[nH]1.c1ccc2cc(CNc3ncc[nH]3)ccc2c1
InChIInChI=1S/C14H13N3.C12H15N3.C11H11Cl2N3/c1-2-4-13-9-11(5-6-12(13)3-1)10-17-14-15-7-8-16-14;1-9-5-3-4-6-11(9)10(2)15-12-13-7-8-14-12;1-7(16-11-14-5-6-15-11)8-3-2-4-9(12)10(8)13/h1-9H,10H2,(H2,15,16,17);3-8,10H,1-2H3,(H2,13,14,15);2-7H,1H3,(H2,14,15,16)
InChIKeyFKRDZNAFAOKLAP-UHFFFAOYSA-N
XLogP9.96
TPSA122.13 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 59.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine?
The IUPAC name of N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine (CID 67184267) is N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine.
What is the SMILES notation for N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine?
The canonical SMILES for N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine is CC(Nc1ncc[nH]1)c1cccc(Cl)c1Cl.Cc1ccccc1C(C)Nc1ncc[nH]1.c1ccc2cc(CNc3ncc[nH]3)ccc2c1.
What is the InChIKey of N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine?
The InChIKey is FKRDZNAFAOKLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3.C12H15N3.C11H11Cl2N3/c1-2-4-13-9-11(5-6-12(13)3-1)10-17-14-15-7-8-16-14;1-9-5-3-4-6-11(9)10(2)15-12-13-7-8-14-12;1-7(16-11-14-5-6-15-11)8-3-2-4-9(12)10(8)13/h1-9H,10H2,(H2,15,16,17);3-8,10H,1-2H3,(H2,13,14,15);2-7H,1H3,(H2,14,15,16).
What are the key properties of N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine?
N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine has a molecular weight of 680.69 g/mol, XLogP of 9.96, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dichlorophenyl)ethyl]-1H-imidazol-2-amine;N-[1-(2-methylphenyl)ethyl]-1H-imidazol-2-amine;N-(naphthalen-2-ylmethyl)-1H-imidazol-2-amine is sourced from PubChem (CID 67184267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).