3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine

C14H23N3 — CID 107912737

IUPAC3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
SMILESCCN(CCN1CCCC1)c1cccc(N)c1
InChIInChI=1S/C14H23N3/c1-2-17(11-10-16-8-3-4-9-16)14-7-5-6-13(15)12-14/h5-7,12H,2-4,8-11,15H2,1H3
InChIKeyKKBYPSIGGXETBK-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.19
Rot. Bonds5

About 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine

3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine (PubChem CID 107912737) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
PubChem CID107912737
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
SMILESCCN(CCN1CCCC1)c1cccc(N)c1
InChIInChI=1S/C14H23N3/c1-2-17(11-10-16-8-3-4-9-16)14-7-5-6-13(15)12-14/h5-7,12H,2-4,8-11,15H2,1H3
InChIKeyKKBYPSIGGXETBK-UHFFFAOYSA-N
XLogP2.19
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 63230057
3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-diamine
CID 61444424
3-(3-amino-N-ethylanilino)propan-1-ol
CID 63229758
3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine
CID 116616304
3-N-ethyl-3-N-(2-methylbutyl)benzene-1,3-diamine
CID 63229637
1-[2-(3-amino-N-propylanilino)ethyl]imidazolidin-2-one
CID 63230823
3-N-(2-tert-butylsulfonylethyl)-3-N-ethylbenzene-1,3-diamine
CID 106725980
N-(3-aminophenyl)-N-ethylazepane-1-sulfonamide
CID 63230096
3-N-ethyl-3-N-[3-(2-methoxyethoxy)propyl]benzene-1,3-diamine
CID 103410198
3-N-[(2,3-dichlorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 107306757
N-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 69244410

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine (CID 107912737) is 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine is CCN(CCN1CCCC1)c1cccc(N)c1.
What is the InChIKey of 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
The InChIKey is KKBYPSIGGXETBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-2-17(11-10-16-8-3-4-9-16)14-7-5-6-13(15)12-14/h5-7,12H,2-4,8-11,15H2,1H3.
What are the key properties of 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine has a molecular weight of 233.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 107912737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).