N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine

C16H20ClN3O — CID 154761589

IUPACN-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1cc(Cl)ccc1CNC[C@H]1CCO[C@@H]1c1cn[nH]c1
InChIInChI=1S/C16H20ClN3O/c1-11-6-15(17)3-2-12(11)7-18-8-13-4-5-21-16(13)14-9-19-20-10-14/h2-3,6,9-10,13,16,18H,4-5,7-8H2,1H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyFKWMJIAEMHWZRI-CJNGLKHVSA-N
MW305.81 g/mol
LogP3.24
Rot. Bonds5

About N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine

N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 154761589) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID154761589
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1cc(Cl)ccc1CNC[C@H]1CCO[C@@H]1c1cn[nH]c1
InChIInChI=1S/C16H20ClN3O/c1-11-6-15(17)3-2-12(11)7-18-8-13-4-5-21-16(13)14-9-19-20-10-14/h2-3,6,9-10,13,16,18H,4-5,7-8H2,1H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyFKWMJIAEMHWZRI-CJNGLKHVSA-N
XLogP3.24
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 167790675
N-[(2-methyl-3-pyridinyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761583
N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 154761600
N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761595
N-[(4-chloro-2-methylphenyl)methyl]-1-cyclopropylmethanamine
CID 104853922
N-(1H-indazol-6-ylmethyl)-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 167926332
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 154761599
6-methyl-2-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methylamino]pyrimidine-4-carbonitrile
CID 154761469
7-fluoro-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]quinoxaline-6-carboxamide
CID 154801586
5-bromo-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrimidin-2-amine
CID 167919876
3-fluoro-4-methoxy-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]benzamide
CID 154798360
N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 167980698

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine (CID 154761589) is N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine is Cc1cc(Cl)ccc1CNC[C@H]1CCO[C@@H]1c1cn[nH]c1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is FKWMJIAEMHWZRI-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11-6-15(17)3-2-12(11)7-18-8-13-4-5-21-16(13)14-9-19-20-10-14/h2-3,6,9-10,13,16,18H,4-5,7-8H2,1H3,(H,19,20)/t13-,16+/m1/s1.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 305.81 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 154761589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).