3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline

C20H29N3 — CID 157119689

IUPAC3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C(C)c2ccc(CN)cc2)c(CN)c1
InChIInChI=1S/C20H29N3/c1-4-23(5-2)19-10-11-20(18(12-19)14-22)15(3)17-8-6-16(13-21)7-9-17/h6-12,15H,4-5,13-14,21-22H2,1-3H3
InChIKeyAHUZXGOLSANQJB-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.60
Rot. Bonds7

About 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline

3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline (PubChem CID 157119689) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline.

Molecular Properties

Compound Name3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline
PubChem CID157119689
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C(C)c2ccc(CN)cc2)c(CN)c1
InChIInChI=1S/C20H29N3/c1-4-23(5-2)19-10-11-20(18(12-19)14-22)15(3)17-8-6-16(13-21)7-9-17/h6-12,15H,4-5,13-14,21-22H2,1-3H3
InChIKeyAHUZXGOLSANQJB-UHFFFAOYSA-N
XLogP3.60
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline?
The IUPAC name of 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline (CID 157119689) is 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline.
What is the SMILES notation for 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline?
The canonical SMILES for 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline is CCN(CC)c1ccc(C(C)c2ccc(CN)cc2)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline?
The InChIKey is AHUZXGOLSANQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3/c1-4-23(5-2)19-10-11-20(18(12-19)14-22)15(3)17-8-6-16(13-21)7-9-17/h6-12,15H,4-5,13-14,21-22H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline?
3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline has a molecular weight of 311.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline is sourced from PubChem (CID 157119689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).