2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

C15H20ClN3O2 — CID 66131103

IUPAC2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCOc1cc(Cl)c(NCc2cncn2C(C)C)cc1OC
InChIInChI=1S/C15H20ClN3O2/c1-10(2)19-9-17-7-11(19)8-18-13-6-15(21-4)14(20-3)5-12(13)16/h5-7,9-10,18H,8H2,1-4H3
InChIKeyCIKVSWQMTCPIOT-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.75
Rot. Bonds6

About 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (PubChem CID 66131103) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
PubChem CID66131103
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCOc1cc(Cl)c(NCc2cncn2C(C)C)cc1OC
InChIInChI=1S/C15H20ClN3O2/c1-10(2)19-9-17-7-11(19)8-18-13-6-15(21-4)14(20-3)5-12(13)16/h5-7,9-10,18H,8H2,1-4H3
InChIKeyCIKVSWQMTCPIOT-UHFFFAOYSA-N
XLogP3.75
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66164345
2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 107631241
5-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130068
2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66162980
2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline
CID 62762289
methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66129294
2,4-dimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130271
methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66130097
5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 66131112
2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
CID 43712475
4-chloro-2,5-dimethoxy-N-[(1-propan-2-ylimidazol-2-yl)methyl]aniline
CID 84586952
4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66129675

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (CID 66131103) is 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is COc1cc(Cl)c(NCc2cncn2C(C)C)cc1OC.
What is the InChIKey of 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The InChIKey is CIKVSWQMTCPIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-10(2)19-9-17-7-11(19)8-18-13-6-15(21-4)14(20-3)5-12(13)16/h5-7,9-10,18H,8H2,1-4H3.
What are the key properties of 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline has a molecular weight of 309.80 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66131103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).