N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine

C16H28N2O — CID 86901941

IUPACN-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine
SMILESCCCCN(CCCC)Cc1noc2c1CCCC2
InChIInChI=1S/C16H28N2O/c1-3-5-11-18(12-6-4-2)13-15-14-9-7-8-10-16(14)19-17-15/h3-13H2,1-2H3
InChIKeyLSXPHONKHIIKSZ-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.96
Rot. Bonds8

About N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine

N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine (PubChem CID 86901941) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine
PubChem CID86901941
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine
SMILESCCCCN(CCCC)Cc1noc2c1CCCC2
InChIInChI=1S/C16H28N2O/c1-3-5-11-18(12-6-4-2)13-15-14-9-7-8-10-16(14)19-17-15/h3-13H2,1-2H3
InChIKeyLSXPHONKHIIKSZ-UHFFFAOYSA-N
XLogP3.96
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 89006897
cis-(1R,2R)-2-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)cyclopentan-1-amine
CID 97307179
5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethanol
CID 23006253
N-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 20923929
2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)acetic acid
CID 82400503
N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
CID 74230099
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-amine
CID 165444093
N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine
CID 86901950
1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
CID 28783972
(2R)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)morpholine-2-carboxamide
CID 95725642
3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 46217208
N,2-dimethyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanamide
CID 159530165

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine?
The IUPAC name of N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine (CID 86901941) is N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine.
What is the SMILES notation for N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine?
The canonical SMILES for N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine is CCCCN(CCCC)Cc1noc2c1CCCC2.
What is the InChIKey of N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine?
The InChIKey is LSXPHONKHIIKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-3-5-11-18(12-6-4-2)13-15-14-9-7-8-10-16(14)19-17-15/h3-13H2,1-2H3.
What are the key properties of N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine?
N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine has a molecular weight of 264.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 86901941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).