N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine

C13H18ClNO — CID 63195312

IUPACN-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CNCC2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-10-4-5-11(7-13(10)14)8-15-9-12-3-2-6-16-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyPLTXGSWRKYLXJB-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.92
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 63195312) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID63195312
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CNCC2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-10-4-5-11(7-13(10)14)8-15-9-12-3-2-6-16-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyPLTXGSWRKYLXJB-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline
CID 82833111
N-[(3-chloro-4-methylphenyl)methyl]-1-cyclohexylmethanamine
CID 106816234
N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 107232896
1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine;hydrochloride
CID 6462943
N-methyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 143173982
2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 54797397

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 63195312) is N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine is Cc1ccc(CNCC2CCCO2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is PLTXGSWRKYLXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10-4-5-11(7-13(10)14)8-15-9-12-3-2-6-16-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 239.75 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 63195312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).