3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine

C15H23N3O — CID 115134955

IUPAC3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
SMILESCc1nc2ccc(CCNC(C)(C)CCN)cc2o1
InChIInChI=1S/C15H23N3O/c1-11-18-13-5-4-12(10-14(13)19-11)6-9-17-15(2,3)7-8-16/h4-5,10,17H,6-9,16H2,1-3H3
InChIKeyHDVDKHASTRHDGI-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.40
Rot. Bonds6

About 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine

3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine (PubChem CID 115134955) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
PubChem CID115134955
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
SMILESCc1nc2ccc(CCNC(C)(C)CCN)cc2o1
InChIInChI=1S/C15H23N3O/c1-11-18-13-5-4-12(10-14(13)19-11)6-9-17-15(2,3)7-8-16/h4-5,10,17H,6-9,16H2,1-3H3
InChIKeyHDVDKHASTRHDGI-UHFFFAOYSA-N
XLogP2.40
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
CID 96671897
2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine
CID 115203408
N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine
CID 115227219
2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol
CID 115224265
3-methyl-3-N-[2-(4-methylphenyl)ethyl]butane-1,3-diamine
CID 115134895
3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134906
3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine
CID 115134610
N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 115197129
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962
N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine
CID 96672948

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine?
The IUPAC name of 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine (CID 115134955) is 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine is Cc1nc2ccc(CCNC(C)(C)CCN)cc2o1.
What is the InChIKey of 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine?
The InChIKey is HDVDKHASTRHDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11-18-13-5-4-12(10-14(13)19-11)6-9-17-15(2,3)7-8-16/h4-5,10,17H,6-9,16H2,1-3H3.
What are the key properties of 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine?
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine has a molecular weight of 261.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine is sourced from PubChem (CID 115134955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).