N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

C16H22ClN3O — CID 115954826

IUPACN-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Cl)c1OCc1cncn1C
InChIInChI=1S/C16H22ClN3O/c1-12(2)7-18-8-13-5-4-6-15(17)16(13)21-10-14-9-19-11-20(14)3/h4-6,9,11-12,18H,7-8,10H2,1-3H3
InChIKeyDXLXANULENKUSA-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.40
Rot. Bonds7

About N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 115954826) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID115954826
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC NameN-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Cl)c1OCc1cncn1C
InChIInChI=1S/C16H22ClN3O/c1-12(2)7-18-8-13-5-4-6-15(17)16(13)21-10-14-9-19-11-20(14)3/h4-6,9,11-12,18H,7-8,10H2,1-3H3
InChIKeyDXLXANULENKUSA-UHFFFAOYSA-N
XLogP3.40
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 115954718
N-[[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 66141714
1-[3-fluoro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608849
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954849
N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 112610511
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 112610532
N-[[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 106929415
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 112610545
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954772
propan-2-yl 2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 115954842
N-[[3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 112609327

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (CID 115954826) is N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(Cl)c1OCc1cncn1C.
What is the InChIKey of N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is DXLXANULENKUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-12(2)7-18-8-13-5-4-6-15(17)16(13)21-10-14-9-19-11-20(14)3/h4-6,9,11-12,18H,7-8,10H2,1-3H3.
What are the key properties of N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 307.82 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 115954826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).