N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

C14H18ClN3S — CID 107783051

IUPACN-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Cl)ccc1Sc1ncc[nH]1
InChIInChI=1S/C14H18ClN3S/c1-10(2)8-16-9-11-7-12(15)3-4-13(11)19-14-17-5-6-18-14/h3-7,10,16H,8-9H2,1-2H3,(H,17,18)
InChIKeyCTLRRTSIEWPAOC-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.96
Rot. Bonds6

About N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 107783051) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID107783051
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC NameN-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Cl)ccc1Sc1ncc[nH]1
InChIInChI=1S/C14H18ClN3S/c1-10(2)8-16-9-11-7-12(15)3-4-13(11)19-14-17-5-6-18-14/h3-7,10,16H,8-9H2,1-2H3,(H,17,18)
InChIKeyCTLRRTSIEWPAOC-UHFFFAOYSA-N
XLogP3.96
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864659
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 114864921
N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 114001114
2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114865242
N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107783150
N-[[5-chloro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 106926632
4-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779420
N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864195
N-(1H-imidazol-2-ylmethyl)-2-methylpropan-1-amine
CID 46784320
N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864690
N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 167531092

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (CID 107783051) is N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(Cl)ccc1Sc1ncc[nH]1.
What is the InChIKey of N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is CTLRRTSIEWPAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-10(2)8-16-9-11-7-12(15)3-4-13(11)19-14-17-5-6-18-14/h3-7,10,16H,8-9H2,1-2H3,(H,17,18).
What are the key properties of N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 295.84 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107783051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).