4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine

C20H31N3O — CID 153448566

IUPAC4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
SMILES[C-]#[N+]C1(c2ccc(N(CC(C)C)CC(C)C)c(N)c2)CCOCC1
InChIInChI=1S/C20H31N3O/c1-15(2)13-23(14-16(3)4)19-7-6-17(12-18(19)21)20(22-5)8-10-24-11-9-20/h6-7,12,15-16H,8-11,13-14,21H2,1-4H3
InChIKeyRKAIUFBWFNAIOF-UHFFFAOYSA-N
MW329.49 g/mol
LogP4.31
Rot. Bonds6

About 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine

4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine (PubChem CID 153448566) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
PubChem CID153448566
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
SMILES[C-]#[N+]C1(c2ccc(N(CC(C)C)CC(C)C)c(N)c2)CCOCC1
InChIInChI=1S/C20H31N3O/c1-15(2)13-23(14-16(3)4)19-7-6-17(12-18(19)21)20(22-5)8-10-24-11-9-20/h6-7,12,15-16H,8-11,13-14,21H2,1-4H3
InChIKeyRKAIUFBWFNAIOF-UHFFFAOYSA-N
XLogP4.31
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine (CID 153448566) is 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine is [C-]#[N+]C1(c2ccc(N(CC(C)C)CC(C)C)c(N)c2)CCOCC1.
What is the InChIKey of 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
The InChIKey is RKAIUFBWFNAIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-15(2)13-23(14-16(3)4)19-7-6-17(12-18(19)21)20(22-5)8-10-24-11-9-20/h6-7,12,15-16H,8-11,13-14,21H2,1-4H3.
What are the key properties of 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine has a molecular weight of 329.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 153448566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).