1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine

C12H17N3O — CID 115199329

IUPAC1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
SMILESCC(N)CCNCc1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O/c1-9(13)4-5-14-7-10-2-3-11-12(6-10)16-8-15-11/h2-3,6,8-9,14H,4-5,7,13H2,1H3
InChIKeyNNJHLEXJMGCRKS-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.65
Rot. Bonds5

About 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine

1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine (PubChem CID 115199329) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
PubChem CID115199329
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
SMILESCC(N)CCNCc1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O/c1-9(13)4-5-14-7-10-2-3-11-12(6-10)16-8-15-11/h2-3,6,8-9,14H,4-5,7,13H2,1H3
InChIKeyNNJHLEXJMGCRKS-UHFFFAOYSA-N
XLogP1.65
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
CID 115214866
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
CID 115199442
2-amino-N-(1,3-benzoxazol-6-ylmethyl)propanamide
CID 115152399
1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
CID 115121411
2-(1,3-benzoxazol-6-ylmethylamino)acetaldehyde
CID 115222967
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206591
3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
CID 115154356
2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250335
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclopropan-1-amine
CID 115256700

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine?
The IUPAC name of 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine (CID 115199329) is 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine?
The canonical SMILES for 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine is CC(N)CCNCc1ccc2ncoc2c1.
What is the InChIKey of 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine?
The InChIKey is NNJHLEXJMGCRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(13)4-5-14-7-10-2-3-11-12(6-10)16-8-15-11/h2-3,6,8-9,14H,4-5,7,13H2,1H3.
What are the key properties of 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine?
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine has a molecular weight of 219.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine is sourced from PubChem (CID 115199329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).