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

C15H20N2O — CID 115065981

IUPAC2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
SMILESCc1ccc(CC2=NC3CC(N)CCC3O2)cc1
InChIInChI=1S/C15H20N2O/c1-10-2-4-11(5-3-10)8-15-17-13-9-12(16)6-7-14(13)18-15/h2-5,12-14H,6-9,16H2,1H3
InChIKeyNCVYQHVZOIQIBH-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.21
Rot. Bonds2

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

2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine (PubChem CID 115065981) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
PubChem CID115065981
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
SMILESCc1ccc(CC2=NC3CC(N)CCC3O2)cc1
InChIInChI=1S/C15H20N2O/c1-10-2-4-11(5-3-10)8-15-17-13-9-12(16)6-7-14(13)18-15/h2-5,12-14H,6-9,16H2,1H3
InChIKeyNCVYQHVZOIQIBH-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
CID 115065887
2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
CID 115065951
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
CID 115065955
4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol
CID 115066458
2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066444
(1S)-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopentan-1-amine
CID 59028740
2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
CID 115065723
2-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
CID 115065571
3-N-(4-methylphenyl)cyclopentane-1,3-diamine
CID 79461968
3-amino-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66033053
1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066356

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine (CID 115065981) is 2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine is Cc1ccc(CC2=NC3CC(N)CCC3O2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine?
The InChIKey is NCVYQHVZOIQIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10-2-4-11(5-3-10)8-15-17-13-9-12(16)6-7-14(13)18-15/h2-5,12-14H,6-9,16H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine?
2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine has a molecular weight of 244.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine is sourced from PubChem (CID 115065981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).