1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine

C16H21N3 — CID 163910890

IUPAC1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine
SMILESCCN(C)c1ccc(Nc2ccc(CN)cc2)cc1
InChIInChI=1S/C16H21N3/c1-3-19(2)16-10-8-15(9-11-16)18-14-6-4-13(12-17)5-7-14/h4-11,18H,3,12,17H2,1-2H3
InChIKeyQRYYMFQCLHBJOY-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.35
Rot. Bonds5

About 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine

1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine (PubChem CID 163910890) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine
PubChem CID163910890
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine
SMILESCCN(C)c1ccc(Nc2ccc(CN)cc2)cc1
InChIInChI=1S/C16H21N3/c1-3-19(2)16-10-8-15(9-11-16)18-14-6-4-13(12-17)5-7-14/h4-11,18H,3,12,17H2,1-2H3
InChIKeyQRYYMFQCLHBJOY-UHFFFAOYSA-N
XLogP3.35
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[4-(aminomethyl)phenyl]-4-N-tert-butylbenzene-1,4-diamine
CID 166062456
4-(aminomethyl)-N-(4-chlorophenyl)aniline
CID 117027371
4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline
CID 43807519
4-(aminomethyl)-N,N-dimethylaniline;methane;dihydrochloride
CID 123134602
1-[4-(aminomethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 43617199
N-ethyl-N,4-dimethylaniline
CID 3036494
N-ethyl-N-methyl-4-[(2-phenylhydrazinyl)methyl]aniline
CID 169385725
N-[4-(aminomethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 22693574
N-[4-(aminomethyl)phenyl]-N-methyl-4-propylaniline
CID 117041612
1-N-[4-[ethyl(methyl)amino]phenyl]-4-N,4-N-dimethylnaphthalene-1,4-diamine
CID 123834130
N-ethyl-N-methyl-4-[2,3,4,5,6-pentakis[4-[ethyl(methyl)amino]phenyl]phenyl]aniline
CID 101400196
sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate
CID 20580404

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine (CID 163910890) is 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine is CCN(C)c1ccc(Nc2ccc(CN)cc2)cc1.
What is the InChIKey of 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine?
The InChIKey is QRYYMFQCLHBJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-3-19(2)16-10-8-15(9-11-16)18-14-6-4-13(12-17)5-7-14/h4-11,18H,3,12,17H2,1-2H3.
What are the key properties of 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine?
1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine has a molecular weight of 255.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 163910890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).