[2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine

C15H20N2O — CID 115066286

IUPAC[2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine
SMILESCc1cccc(C2=NC3CCC(CN)CC3O2)c1
InChIInChI=1S/C15H20N2O/c1-10-3-2-4-12(7-10)15-17-13-6-5-11(9-16)8-14(13)18-15/h2-4,7,11,13-14H,5-6,8-9,16H2,1H3
InChIKeyWHCYISGEGNKFTN-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.27
Rot. Bonds2

About [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine

[2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine (PubChem CID 115066286) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine.

Molecular Properties

Compound Name[2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine
PubChem CID115066286
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name[2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine
SMILESCc1cccc(C2=NC3CCC(CN)CC3O2)c1
InChIInChI=1S/C15H20N2O/c1-10-3-2-4-12(7-10)15-17-13-6-5-11(9-16)8-14(13)18-15/h2-4,7,11,13-14H,5-6,8-9,16H2,1H3
InChIKeyWHCYISGEGNKFTN-UHFFFAOYSA-N
XLogP2.27
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine with MolForge

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Related Compounds

(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine
CID 115065638
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066299
[2-(3-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanamine
CID 115060967
2-[(3-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-ol
CID 115066395
4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol
CID 115066458
3-[2-(3-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine
CID 115060983
[2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]methanamine
CID 115066018
[4-(6-methyl-1,3-benzoxazol-2-yl)cyclohexyl]methanamine
CID 79524790
3-(3-methylphenyl)-5,6-dihydro-1,4,2-dioxazine
CID 20698390
[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid
CID 142934541
[2-[(3-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
CID 115066779
1-methyl-3-[(3-methylcyclopentyl)methyl]benzene
CID 123940135

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine?
The IUPAC name of [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine (CID 115066286) is [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine.
What is the SMILES notation for [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine?
The canonical SMILES for [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine is Cc1cccc(C2=NC3CCC(CN)CC3O2)c1.
What is the InChIKey of [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine?
The InChIKey is WHCYISGEGNKFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10-3-2-4-12(7-10)15-17-13-6-5-11(9-16)8-14(13)18-15/h2-4,7,11,13-14H,5-6,8-9,16H2,1H3.
What are the key properties of [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine?
[2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine has a molecular weight of 244.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine is sourced from PubChem (CID 115066286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).