1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine

C17H22N2O2 — CID 964328

IUPAC1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCOc1ccc(CNc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C17H22N2O2/c1-19(2)15-8-6-14(7-9-15)18-12-13-5-10-16(20-3)17(11-13)21-4/h5-11,18H,12H2,1-4H3
InChIKeyKKSQVEFAFZTIBJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.38
Rot. Bonds6

About 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 964328) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID964328
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCOc1ccc(CNc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C17H22N2O2/c1-19(2)15-8-6-14(7-9-15)18-12-13-5-10-16(20-3)17(11-13)21-4/h5-11,18H,12H2,1-4H3
InChIKeyKKSQVEFAFZTIBJ-UHFFFAOYSA-N
XLogP3.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 39423555
4-[[4-(dimethylamino)anilino]methyl]-2-methoxyphenol
CID 39371639
4-[(4-methoxyanilino)methyl]-N,N-dimethylaniline
CID 855075
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112897265
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
CID 115576828
1-N-[(2,5-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 39387639
1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 66472389
4-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]butanamide
CID 110424664
1-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 78913928
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine
CID 19868328
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]phenol
CID 43742604
2-[4-(diethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 109003192

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine (CID 964328) is 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine is COc1ccc(CNc2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is KKSQVEFAFZTIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-19(2)15-8-6-14(7-9-15)18-12-13-5-10-16(20-3)17(11-13)21-4/h5-11,18H,12H2,1-4H3.
What are the key properties of 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 286.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 964328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).