1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine

C17H23N3O — CID 142084222

IUPAC1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine
SMILESCCOCNc1cc(NCNc2ccccc2)ccc1C
InChIInChI=1S/C17H23N3O/c1-3-21-13-20-17-11-16(10-9-14(17)2)19-12-18-15-7-5-4-6-8-15/h4-11,18-20H,3,12-13H2,1-2H3
InChIKeyQTNQZLMQKRDWRR-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.88
Rot. Bonds8

About 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine

1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine (PubChem CID 142084222) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine
PubChem CID142084222
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine
SMILESCCOCNc1cc(NCNc2ccccc2)ccc1C
InChIInChI=1S/C17H23N3O/c1-3-21-13-20-17-11-16(10-9-14(17)2)19-12-18-15-7-5-4-6-8-15/h4-11,18-20H,3,12-13H2,1-2H3
InChIKeyQTNQZLMQKRDWRR-UHFFFAOYSA-N
XLogP3.88
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-(2-methylphenyl)-N-phenylmethanediamine
CID 14173164
N-[2-(2-ethoxyethoxy)ethyl]aniline
CID 23009140
4-(ethoxymethylamino)phenol
CID 59809482
N-(12-ethoxydodecyl)aniline
CID 54545171
N-(2-ethoxyethyl)-2,5-dimethylaniline
CID 43387810
1-N-[[[(3E)-hexa-1,3,5-trien-3-yl]amino]methyl]-3-N-(methoxymethyl)-4-methylbenzene-1,3-diamine
CID 142084213
N'-(4-iodophenyl)-N-phenylmethanediamine
CID 102159524
N'-(3-fluorophenyl)-N-phenylmethanediamine
CID 141068458
3-bromo-N-(2-ethoxyethyl)-4-methylaniline
CID 63334214
N-propylaniline
CID 12153
N,N'-diphenylmethanediamine;ethane-1,2-diol
CID 160711297
N-[2-(2-ethoxyethoxy)ethyl]-3-methylaniline
CID 23009144

Frequently Asked Questions

What is the IUPAC name of 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine (CID 142084222) is 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine is CCOCNc1cc(NCNc2ccccc2)ccc1C.
What is the InChIKey of 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine?
The InChIKey is QTNQZLMQKRDWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-21-13-20-17-11-16(10-9-14(17)2)19-12-18-15-7-5-4-6-8-15/h4-11,18-20H,3,12-13H2,1-2H3.
What are the key properties of 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine?
1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine has a molecular weight of 285.39 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(anilinomethyl)-3-N-(ethoxymethyl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 142084222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).