2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine

C13H17ClN2O — CID 81433740

IUPAC2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine
SMILESCC(C)CC(CN)c1nc2cccc(Cl)c2o1
InChIInChI=1S/C13H17ClN2O/c1-8(2)6-9(7-15)13-16-11-5-3-4-10(14)12(11)17-13/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyMSYMPMUDNKGEBR-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.57
Rot. Bonds4

About 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine

2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine (PubChem CID 81433740) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine
PubChem CID81433740
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine
SMILESCC(C)CC(CN)c1nc2cccc(Cl)c2o1
InChIInChI=1S/C13H17ClN2O/c1-8(2)6-9(7-15)13-16-11-5-3-4-10(14)12(11)17-13/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyMSYMPMUDNKGEBR-UHFFFAOYSA-N
XLogP3.57
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine?
The IUPAC name of 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine (CID 81433740) is 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine.
What is the SMILES notation for 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine?
The canonical SMILES for 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine is CC(C)CC(CN)c1nc2cccc(Cl)c2o1.
What is the InChIKey of 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine?
The InChIKey is MSYMPMUDNKGEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-8(2)6-9(7-15)13-16-11-5-3-4-10(14)12(11)17-13/h3-5,8-9H,6-7,15H2,1-2H3.
What are the key properties of 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine?
2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine has a molecular weight of 252.74 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine is sourced from PubChem (CID 81433740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).