N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine

C15H23N3O — CID 115202689

IUPACN,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
SMILESCc1nc2ccc(CN(C)CC(C)CCN)cc2o1
InChIInChI=1S/C15H23N3O/c1-11(6-7-16)9-18(3)10-13-4-5-14-15(8-13)19-12(2)17-14/h4-5,8,11H,6-7,9-10,16H2,1-3H3
InChIKeyFHUPFWXOLLJHIW-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.55
Rot. Bonds6

About N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine

N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine (PubChem CID 115202689) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
PubChem CID115202689
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC NameN,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
SMILESCc1nc2ccc(CN(C)CC(C)CCN)cc2o1
InChIInChI=1S/C15H23N3O/c1-11(6-7-16)9-18(3)10-13-4-5-14-15(8-13)19-12(2)17-14/h4-5,8,11H,6-7,9-10,16H2,1-3H3
InChIKeyFHUPFWXOLLJHIW-UHFFFAOYSA-N
XLogP2.55
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine
CID 117040391
[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methanol
CID 115229195
2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
CID 115253947
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 117040397
N-[(4-fluoro-3-methylphenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 115202640
2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine
CID 115203408
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202644
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile
CID 115231847
5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202696
N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 80544192
N-(2,3-dihydro-1H-inden-5-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202649
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
CID 115217706

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine?
The IUPAC name of N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine (CID 115202689) is N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine is Cc1nc2ccc(CN(C)CC(C)CCN)cc2o1.
What is the InChIKey of N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine?
The InChIKey is FHUPFWXOLLJHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11(6-7-16)9-18(3)10-13-4-5-14-15(8-13)19-12(2)17-14/h4-5,8,11H,6-7,9-10,16H2,1-3H3.
What are the key properties of N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine?
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine has a molecular weight of 261.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115202689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).