1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine

C16H17N3O — CID 116952176

IUPAC1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine
SMILESCNC(c1cccc(CN)c1)c1ccc2ncoc2c1
InChIInChI=1S/C16H17N3O/c1-18-16(12-4-2-3-11(7-12)9-17)13-5-6-14-15(8-13)20-10-19-14/h2-8,10,16,18H,9,17H2,1H3
InChIKeyVSQMIUMJBZNWLK-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.60
Rot. Bonds4

About 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine

1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine (PubChem CID 116952176) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine
PubChem CID116952176
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine
SMILESCNC(c1cccc(CN)c1)c1ccc2ncoc2c1
InChIInChI=1S/C16H17N3O/c1-18-16(12-4-2-3-11(7-12)9-17)13-5-6-14-15(8-13)20-10-19-14/h2-8,10,16,18H,9,17H2,1H3
InChIKeyVSQMIUMJBZNWLK-UHFFFAOYSA-N
XLogP2.60
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzoxazol-6-ylmethanamine
CID 55219292
1-[3-(aminomethyl)phenyl]-1-(3,4-dimethylphenyl)-N-methylmethanamine
CID 116952153
N-[3-(aminomethyl)phenyl]-N-methyl-1,3-benzoxazol-6-amine
CID 117041534
6-propan-2-yl-1,3-benzoxazole
CID 21354846
1-[3-(aminomethyl)phenyl]-N-methyl-1-(2,4,5-trimethylphenyl)methanamine
CID 116952174
1-[3-(aminomethyl)phenyl]-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 116952167
1-[4-(aminomethyl)phenyl]-1-(3-bromophenyl)-N-methylmethanamine
CID 116952245
2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine
CID 116833862
1-(1,3-benzoxazol-6-yl)-N,N-dimethylbutane-1,4-diamine
CID 116905174
2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol
CID 116960168
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate
CID 116960423

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine (CID 116952176) is 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine is CNC(c1cccc(CN)c1)c1ccc2ncoc2c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine?
The InChIKey is VSQMIUMJBZNWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-18-16(12-4-2-3-11(7-12)9-17)13-5-6-14-15(8-13)20-10-19-14/h2-8,10,16,18H,9,17H2,1H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine?
1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine has a molecular weight of 267.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine is sourced from PubChem (CID 116952176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).