2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine

C13H17N3O — CID 79996144

IUPAC2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
SMILESCN(Cc1nc2ccc(N)cc2o1)CC1CC1
InChIInChI=1S/C13H17N3O/c1-16(7-9-2-3-9)8-13-15-11-5-4-10(14)6-12(11)17-13/h4-6,9H,2-3,7-8,14H2,1H3
InChIKeyQDSXVEBRRPXQGT-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.25
Rot. Bonds4

About 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine

2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine (PubChem CID 79996144) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
PubChem CID79996144
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
SMILESCN(Cc1nc2ccc(N)cc2o1)CC1CC1
InChIInChI=1S/C13H17N3O/c1-16(7-9-2-3-9)8-13-15-11-5-4-10(14)6-12(11)17-13/h4-6,9H,2-3,7-8,14H2,1H3
InChIKeyQDSXVEBRRPXQGT-UHFFFAOYSA-N
XLogP2.25
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopentyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995589
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
CID 79964568
2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995079
2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79893302
2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79892463
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine
CID 79994684
2-N-cyclopropyl-2-N-(cyclopropylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79893019
2-[[ethyl(2-methylpropyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79994769
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996148
2-[(2-methoxy-N-methylanilino)methyl]-1,3-benzoxazol-6-amine
CID 79999831
2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964128
2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995091

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine (CID 79996144) is 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine is CN(Cc1nc2ccc(N)cc2o1)CC1CC1.
What is the InChIKey of 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine?
The InChIKey is QDSXVEBRRPXQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-16(7-9-2-3-9)8-13-15-11-5-4-10(14)6-12(11)17-13/h4-6,9H,2-3,7-8,14H2,1H3.
What are the key properties of 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine?
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine has a molecular weight of 231.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79996144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).