N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

C17H18ClNO2 — CID 106816283

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCc1ccc(CNc2ccc3c(c2)OC(C)(C)O3)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-11-4-5-12(8-14(11)18)10-19-13-6-7-15-16(9-13)21-17(2,3)20-15/h4-9,19H,10H2,1-3H3
InChIKeyFKUKMDICEVLETE-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.77
Rot. Bonds3

About N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 106816283) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
PubChem CID106816283
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCc1ccc(CNc2ccc3c(c2)OC(C)(C)O3)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-11-4-5-12(8-14(11)18)10-19-13-6-7-15-16(9-13)21-17(2,3)20-15/h4-9,19H,10H2,1-3H3
InChIKeyFKUKMDICEVLETE-UHFFFAOYSA-N
XLogP4.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676245
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676307
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
4-[(3-chloro-4-methylphenyl)methylamino]-2-methylphenol
CID 106817009
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline
CID 158255701
N-[(3-chloro-4-methylphenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 106816343
N-[(3-chloro-4-methylphenyl)methyl]-2,4,6-trimethylaniline
CID 106816595
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N-[(3-chloro-4-methylphenyl)methyl]thiophen-3-amine
CID 106816916

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (CID 106816283) is N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is Cc1ccc(CNc2ccc3c(c2)OC(C)(C)O3)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is FKUKMDICEVLETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-4-5-12(8-14(11)18)10-19-13-6-7-15-16(9-13)21-17(2,3)20-15/h4-9,19H,10H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 303.79 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 106816283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).