4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline

C14H18ClN3O — CID 24948077

IUPAC4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
SMILESCOc1cc(N(Cc2cnc[nH]2)C(C)C)ccc1Cl
InChIInChI=1S/C14H18ClN3O/c1-10(2)18(8-11-7-16-9-17-11)12-4-5-13(15)14(6-12)19-3/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyABQOOKCFXYOQJM-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.49
Rot. Bonds5

About 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline

4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline (PubChem CID 24948077) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
PubChem CID24948077
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
SMILESCOc1cc(N(Cc2cnc[nH]2)C(C)C)ccc1Cl
InChIInChI=1S/C14H18ClN3O/c1-10(2)18(8-11-7-16-9-17-11)12-4-5-13(15)14(6-12)19-3/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyABQOOKCFXYOQJM-UHFFFAOYSA-N
XLogP3.49
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
CID 24947139
N-(1H-imidazol-5-ylmethyl)-4-methoxy-N-propan-2-ylaniline
CID 59728062
US10071988, Example 98
CID 130309456
3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
CID 24948643
US9981950, Example 110
CID 118870090
1-(3-methoxyphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]imidazolidin-2-one
CID 10731944
3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline
CID 24947145
2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
CID 24947516
N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-propan-2-yloxyaniline
CID 24947518
N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethoxy)aniline
CID 24947520
N-(1H-imidazol-5-ylmethyl)-3-phenoxy-N-propan-2-ylaniline
CID 24947521
N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline
CID 24947702

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline?
The IUPAC name of 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline (CID 24948077) is 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline.
What is the SMILES notation for 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline?
The canonical SMILES for 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline is COc1cc(N(Cc2cnc[nH]2)C(C)C)ccc1Cl.
What is the InChIKey of 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline?
The InChIKey is ABQOOKCFXYOQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10(2)18(8-11-7-16-9-17-11)12-4-5-13(15)14(6-12)19-3/h4-7,9-10H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline?
4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline has a molecular weight of 279.77 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline is sourced from PubChem (CID 24948077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).