N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine

C13H23N3 — CID 63694558

IUPACN'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCC(N)c1ccc(N(C)CCN(C)C)cc1
InChIInChI=1S/C13H23N3/c1-11(14)12-5-7-13(8-6-12)16(4)10-9-15(2)3/h5-8,11H,9-10,14H2,1-4H3
InChIKeyNUZYWVAWIYVYKW-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.70
Rot. Bonds5

About N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 63694558) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID63694558
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCC(N)c1ccc(N(C)CCN(C)C)cc1
InChIInChI=1S/C13H23N3/c1-11(14)12-5-7-13(8-6-12)16(4)10-9-15(2)3/h5-8,11H,9-10,14H2,1-4H3
InChIKeyNUZYWVAWIYVYKW-UHFFFAOYSA-N
XLogP1.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminoethyl)-N-(2-methoxyethyl)-N-methylaniline
CID 61427308
1-[4-[(1R)-1-aminoethyl]-N-methylanilino]propan-2-ol
CID 78935182
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
4-[(1R)-1-aminoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 78934960
N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994146
N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 78948201
4-(1-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline
CID 61415399
4-N-[2-(dimethylamino)ethyl]-1-N,4-N-dimethylbenzene-1,4-diamine
CID 117029041
1-[4-[(dimethylamino)methyl]phenyl]ethanamine
CID 55283672
ethane;N,N,N'-trimethyl-N'-phenylethane-1,2-diamine
CID 177320801
4-[(1R)-1-aminoethyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]aniline
CID 78936162

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 63694558) is N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine is CC(N)c1ccc(N(C)CCN(C)C)cc1.
What is the InChIKey of N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is NUZYWVAWIYVYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-11(14)12-5-7-13(8-6-12)16(4)10-9-15(2)3/h5-8,11H,9-10,14H2,1-4H3.
What are the key properties of N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 221.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 63694558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).