(5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine

C9H9ClN2O — CID 117110095

IUPAC(5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine
SMILESCc1noc2ccc(Cl)c(CN)c12
InChIInChI=1S/C9H9ClN2O/c1-5-9-6(4-11)7(10)2-3-8(9)13-12-5/h2-3H,4,11H2,1H3
InChIKeyTVBMULRGCMTAKP-UHFFFAOYSA-N
MW196.64 g/mol
LogP2.25
Rot. Bonds1

About (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine

(5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine (PubChem CID 117110095) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine.

Molecular Properties

Compound Name(5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine
PubChem CID117110095
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name(5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine
SMILESCc1noc2ccc(Cl)c(CN)c12
InChIInChI=1S/C9H9ClN2O/c1-5-9-6(4-11)7(10)2-3-8(9)13-12-5/h2-3H,4,11H2,1H3
InChIKeyTVBMULRGCMTAKP-UHFFFAOYSA-N
XLogP2.25
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methoxy-3-methyl-1,2-benzoxazol-4-yl)methanamine
CID 117110094
(4-fluoro-3-methyl-1,2-benzoxazol-6-yl)methanamine
CID 117110102
4-(aminomethyl)-3-methyl-1,2-oxazol-5-amine
CID 82502400
3-methyl-1,2-benzoxazol-4-ol
CID 135429940
2-(aminomethyl)-3-chloro-6-methylphenol
CID 84766114
[3-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanamine
CID 112607696
4-iodo-3-methyl-1,2-benzoxazole
CID 150470662
2-N-(3-methyl-[1,2]oxazolo[4,5-c]pyridin-4-yl)propane-1,2-diamine
CID 83833377
(7-chloro-2-methyl-1-benzofuran-3-yl)methanamine
CID 83907915
4-fluoro-5-methoxy-3-methyl-1,2-benzoxazole
CID 175218328
4-methoxy-3-methyl-1,2-benzoxazole-5-carboxylic acid
CID 117110028
3,5-dimethyl-4-nitro-1,2-benzoxazole
CID 15561249

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine?
The IUPAC name of (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine (CID 117110095) is (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine.
What is the SMILES notation for (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine?
The canonical SMILES for (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine is Cc1noc2ccc(Cl)c(CN)c12.
What is the InChIKey of (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine?
The InChIKey is TVBMULRGCMTAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-5-9-6(4-11)7(10)2-3-8(9)13-12-5/h2-3H,4,11H2,1H3.
What are the key properties of (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine?
(5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine has a molecular weight of 196.64 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1,2-benzoxazol-4-yl)methanamine is sourced from PubChem (CID 117110095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).