N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine

C12H17N3O — CID 115201146

IUPACN'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)c1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O/c1-15(7-3-2-6-13)10-4-5-11-12(8-10)16-9-14-11/h4-5,8-9H,2-3,6-7,13H2,1H3
InChIKeyAQHCCCJHGVOXCG-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.00
Rot. Bonds5

About N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine

N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine (PubChem CID 115201146) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine
PubChem CID115201146
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)c1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O/c1-15(7-3-2-6-13)10-4-5-11-12(8-10)16-9-14-11/h4-5,8-9H,2-3,6-7,13H2,1H3
InChIKeyAQHCCCJHGVOXCG-UHFFFAOYSA-N
XLogP2.00
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine
CID 115215548
4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol
CID 117039134
N'-(1,3-benzoxazol-6-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206397
2-N-(1,3-benzoxazol-6-yl)-2-N-methylpropane-1,2-diamine
CID 117039932
1-(1,3-benzoxazol-6-yl)-N,N-dimethylbutane-1,4-diamine
CID 116905174
methyl 2-[1,3-benzoxazol-6-yl(methyl)amino]acetate
CID 115232814
N-[3-(aminomethyl)phenyl]-N-methyl-1,3-benzoxazol-6-amine
CID 117041534
N-(azetidin-3-ylmethyl)-N-methyl-1,3-benzoxazol-6-amine
CID 115207431
4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide
CID 115155993
1-(aminomethyl)-N-(1,3-benzoxazol-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115182634
4-amino-N-(1,3-benzoxazol-6-yl)-N,3,3-trimethylbutanamide
CID 115157280
N'-(3,4-dichlorophenyl)-N'-methylpropane-1,3-diamine
CID 28772810

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine (CID 115201146) is N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine is CN(CCCCN)c1ccc2ncoc2c1.
What is the InChIKey of N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine?
The InChIKey is AQHCCCJHGVOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15(7-3-2-6-13)10-4-5-11-12(8-10)16-9-14-11/h4-5,8-9H,2-3,6-7,13H2,1H3.
What are the key properties of N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine?
N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine has a molecular weight of 219.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 115201146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).