2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine

C15H21ClN4 — CID 66163955

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine
SMILESCC(C)n1cncc1CNc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN4/c1-11(2)20-10-17-8-13(20)9-18-12-5-6-15(19(3)4)14(16)7-12/h5-8,10-11,18H,9H2,1-4H3
InChIKeyVCTMBAMRODKDDO-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.80
Rot. Bonds5

About 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine

2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine (PubChem CID 66163955) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine
PubChem CID66163955
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine
SMILESCC(C)n1cncc1CNc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN4/c1-11(2)20-10-17-8-13(20)9-18-12-5-6-15(19(3)4)14(16)7-12/h5-8,10-11,18H,9H2,1-4H3
InChIKeyVCTMBAMRODKDDO-UHFFFAOYSA-N
XLogP3.80
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine
CID 66118351
methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66129294
4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66129675
2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 107631241
2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide
CID 66129478
N-[(3-propan-2-ylimidazol-4-yl)methyl]-4-(triazol-2-yl)aniline
CID 66130925
4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130876
5-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130068
4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130677
N-[4-[(3-propan-2-ylimidazol-4-yl)methylamino]phenyl]propanamide
CID 66131504
2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66131103
3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66118692

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine (CID 66163955) is 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine is CC(C)n1cncc1CNc1ccc(N(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine?
The InChIKey is VCTMBAMRODKDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-11(2)20-10-17-8-13(20)9-18-12-5-6-15(19(3)4)14(16)7-12/h5-8,10-11,18H,9H2,1-4H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine has a molecular weight of 292.81 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 66163955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).