2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine

C18H29NO2 — CID 43676290

IUPAC2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
SMILESCCCCCCCC(C)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C18H29NO2/c1-5-6-7-8-9-10-14(2)19-15-11-12-16-17(13-15)21-18(3,4)20-16/h11-14,19H,5-10H2,1-4H3
InChIKeyLOWRFLCLLRBJTN-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.35
Rot. Bonds8

About 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine

2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine (PubChem CID 43676290) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
PubChem CID43676290
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
SMILESCCCCCCCC(C)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C18H29NO2/c1-5-6-7-8-9-10-14(2)19-15-11-12-16-17(13-15)21-18(3,4)20-16/h11-14,19H,5-10H2,1-4H3
InChIKeyLOWRFLCLLRBJTN-UHFFFAOYSA-N
XLogP5.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine 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

2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine
CID 43676303
N-octan-2-yl-1,3-benzodioxol-5-amine
CID 43129908
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine
CID 64630328
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
N-(1-cyclopropylethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676320
3-(octan-2-ylamino)phenol
CID 43130083
4-methoxy-3-methyl-N-nonan-2-ylaniline
CID 55193321

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine (CID 43676290) is 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine is CCCCCCCC(C)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine?
The InChIKey is LOWRFLCLLRBJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-6-7-8-9-10-14(2)19-15-11-12-16-17(13-15)21-18(3,4)20-16/h11-14,19H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine?
2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine has a molecular weight of 291.44 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43676290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).