5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline

C17H22ClN3O2 — CID 131961947

IUPAC5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline
SMILESCn1cncc1CNc1cc(Cl)ccc1OCC1CCCCO1
InChIInChI=1S/C17H22ClN3O2/c1-21-12-19-9-14(21)10-20-16-8-13(18)5-6-17(16)23-11-15-4-2-3-7-22-15/h5-6,8-9,12,15,20H,2-4,7,10-11H2,1H3
InChIKeyWDIIHFFWIHWOJH-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.63
Rot. Bonds6

About 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline

5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline (PubChem CID 131961947) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.83 g/mol. Its IUPAC name is 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline.

Molecular Properties

Compound Name5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline
PubChem CID131961947
Molecular FormulaC17H22ClN3O2
Molecular Weight335.83 g/mol
Exact Mass335.14
IUPAC Name5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline
SMILESCn1cncc1CNc1cc(Cl)ccc1OCC1CCCCO1
InChIInChI=1S/C17H22ClN3O2/c1-21-12-19-9-14(21)10-20-16-8-13(18)5-6-17(16)23-11-15-4-2-3-7-22-15/h5-6,8-9,12,15,20H,2-4,7,10-11H2,1H3
InChIKeyWDIIHFFWIHWOJH-UHFFFAOYSA-N
XLogP3.63
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid
CID 122033171
3-amino-N-[5-chloro-2-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrazine-2-carboxamide
CID 99823794
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
4-chloro-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117263
1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 59158566
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119300240
ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
CID 52505583
1-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907979
N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 96541528
2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
CID 54798356
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-methoxybutanamide
CID 120589868
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 60576020

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline?
The IUPAC name of 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline (CID 131961947) is 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline.
What is the SMILES notation for 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline?
The canonical SMILES for 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline is Cn1cncc1CNc1cc(Cl)ccc1OCC1CCCCO1.
What is the InChIKey of 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline?
The InChIKey is WDIIHFFWIHWOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-21-12-19-9-14(21)10-20-16-8-13(18)5-6-17(16)23-11-15-4-2-3-7-22-15/h5-6,8-9,12,15,20H,2-4,7,10-11H2,1H3.
What are the key properties of 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline?
5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline has a molecular weight of 335.83 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline is sourced from PubChem (CID 131961947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).