N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine

C13H18ClNO — CID 107232896

IUPACN-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESClCc1ccc(CNCC2CCCO2)cc1
InChIInChI=1S/C13H18ClNO/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,13,15H,1-2,7-10H2
InChIKeyRVVCPGTZXJQCIH-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.69
Rot. Bonds5

About N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine

N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 107232896) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID107232896
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESClCc1ccc(CNCC2CCCO2)cc1
InChIInChI=1S/C13H18ClNO/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,13,15H,1-2,7-10H2
InChIKeyRVVCPGTZXJQCIH-UHFFFAOYSA-N
XLogP2.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
N-methyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 143173982
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 834270
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine;hydrochloride
CID 6462943
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 3156818
2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline
CID 82833111
N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 55228585
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine (CID 107232896) is N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine is ClCc1ccc(CNCC2CCCO2)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is RVVCPGTZXJQCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,13,15H,1-2,7-10H2.
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 239.75 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 107232896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).