2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine

C15H23N3O — CID 115204917

IUPAC2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine
SMILESCc1nc2cc(CNCCC(C)(C)CN)ccc2o1
InChIInChI=1S/C15H23N3O/c1-11-18-13-8-12(4-5-14(13)19-11)9-17-7-6-15(2,3)10-16/h4-5,8,17H,6-7,9-10,16H2,1-3H3
InChIKeyZMVLXUCJQVVFEH-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.60
Rot. Bonds6

About 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine

2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine (PubChem CID 115204917) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine
PubChem CID115204917
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine
SMILESCc1nc2cc(CNCCC(C)(C)CN)ccc2o1
InChIInChI=1S/C15H23N3O/c1-11-18-13-8-12(4-5-14(13)19-11)9-17-7-6-15(2,3)10-16/h4-5,8,17H,6-7,9-10,16H2,1-3H3
InChIKeyZMVLXUCJQVVFEH-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 115200643
N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
CID 115224002
3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
CID 115230914
N',2,2-trimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,3-diamine
CID 115200125
2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propan-1-ol
CID 115133411
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952
N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204862
methyl 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]acetate
CID 115232907
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,2-dimethylbutane-1,4-diamine
CID 115204866

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine?
The IUPAC name of 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine (CID 115204917) is 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine?
The canonical SMILES for 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine is Cc1nc2cc(CNCCC(C)(C)CN)ccc2o1.
What is the InChIKey of 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine?
The InChIKey is ZMVLXUCJQVVFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11-18-13-8-12(4-5-14(13)19-11)9-17-7-6-15(2,3)10-16/h4-5,8,17H,6-7,9-10,16H2,1-3H3.
What are the key properties of 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine?
2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine has a molecular weight of 261.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115204917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).