3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline

C16H22ClN3 — CID 43673648

IUPAC3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline
SMILESCCCC(CCC)Nc1cccc(Cl)c1-n1ccnc1
InChIInChI=1S/C16H22ClN3/c1-3-6-13(7-4-2)19-15-9-5-8-14(17)16(15)20-11-10-18-12-20/h5,8-13,19H,3-4,6-7H2,1-2H3
InChIKeyXZHQIBSLSVBXRM-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.91
Rot. Bonds7

About 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline

3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline (PubChem CID 43673648) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline.

Molecular Properties

Compound Name3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline
PubChem CID43673648
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline
SMILESCCCC(CCC)Nc1cccc(Cl)c1-n1ccnc1
InChIInChI=1S/C16H22ClN3/c1-3-6-13(7-4-2)19-15-9-5-8-14(17)16(15)20-11-10-18-12-20/h5,8-13,19H,3-4,6-7H2,1-2H3
InChIKeyXZHQIBSLSVBXRM-UHFFFAOYSA-N
XLogP4.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline?
The IUPAC name of 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline (CID 43673648) is 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline.
What is the SMILES notation for 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline?
The canonical SMILES for 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline is CCCC(CCC)Nc1cccc(Cl)c1-n1ccnc1.
What is the InChIKey of 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline?
The InChIKey is XZHQIBSLSVBXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-3-6-13(7-4-2)19-15-9-5-8-14(17)16(15)20-11-10-18-12-20/h5,8-13,19H,3-4,6-7H2,1-2H3.
What are the key properties of 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline?
3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline has a molecular weight of 291.83 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline is sourced from PubChem (CID 43673648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).