N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine

C13H16ClN3 — CID 114854134

IUPACN-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1-n1ccnc1
InChIInChI=1S/C13H16ClN3/c1-10(2)16-8-11-7-12(14)3-4-13(11)17-6-5-15-9-17/h3-7,9-10,16H,8H2,1-2H3
InChIKeyBJADKCNRVXCHAY-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.02
Rot. Bonds4

About N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine

N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine (PubChem CID 114854134) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine
PubChem CID114854134
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1-n1ccnc1
InChIInChI=1S/C13H16ClN3/c1-10(2)16-8-11-7-12(14)3-4-13(11)17-6-5-15-9-17/h3-7,9-10,16H,8H2,1-2H3
InChIKeyBJADKCNRVXCHAY-UHFFFAOYSA-N
XLogP3.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine (CID 114854134) is N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine is CC(C)NCc1cc(Cl)ccc1-n1ccnc1.
What is the InChIKey of N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine?
The InChIKey is BJADKCNRVXCHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10(2)16-8-11-7-12(14)3-4-13(11)17-6-5-15-9-17/h3-7,9-10,16H,8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine?
N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine has a molecular weight of 249.75 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 114854134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).