N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine

C17H31N3 — CID 102998280

IUPACN'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)c1ccc(CCN)cc1
InChIInChI=1S/C17H31N3/c1-4-19(5-2)14-7-15-20(6-3)17-10-8-16(9-11-17)12-13-18/h8-11H,4-7,12-15,18H2,1-3H3
InChIKeyDEEYAULGHRZMFY-UHFFFAOYSA-N
MW277.46 g/mol
LogP2.75
Rot. Bonds10

About N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine

N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine (PubChem CID 102998280) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine
PubChem CID102998280
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)c1ccc(CCN)cc1
InChIInChI=1S/C17H31N3/c1-4-19(5-2)14-7-15-20(6-3)17-10-8-16(9-11-17)12-13-18/h8-11H,4-7,12-15,18H2,1-3H3
InChIKeyDEEYAULGHRZMFY-UHFFFAOYSA-N
XLogP2.75
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 52.75
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

Desipramine
CID 2995
Dimethyl-p-toluidine
CID 7471
Bis(p-(dimethylamino)phenyl)methane
CID 7567
Desipramine Hydrochloride
CID 65327
Bamipine
CID 72075
Solvent Yellow 34
CID 10298
N-ethyl-3-methylaniline
CID 7603
2-Amino-5-(diethylamino)toluene
CID 67364
N-Ethyl-N-benzylaniline
CID 7098
4,4'-Dioctyldiphenylamine
CID 7569
N,N-Diethyltoluene-2,5-diamine hydrochloride
CID 108623
4-Dimethylaminostilbene
CID 640024

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine?
The IUPAC name of N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine (CID 102998280) is N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine is CCN(CC)CCCN(CC)c1ccc(CCN)cc1.
What is the InChIKey of N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine?
The InChIKey is DEEYAULGHRZMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-4-19(5-2)14-7-15-20(6-3)17-10-8-16(9-11-17)12-13-18/h8-11H,4-7,12-15,18H2,1-3H3.
What are the key properties of N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine?
N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine has a molecular weight of 277.46 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-aminoethyl)phenyl]-N,N,N'-triethylpropane-1,3-diamine is sourced from PubChem (CID 102998280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).