3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine

C13H22N2 — CID 63230057

IUPAC3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine
SMILESCCN(CCC(C)C)c1cccc(N)c1
InChIInChI=1S/C13H22N2/c1-4-15(9-8-11(2)3)13-7-5-6-12(14)10-13/h5-7,10-11H,4,8-9,14H2,1-3H3
InChIKeyHNLZEQXBUQFTEZ-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.14
Rot. Bonds5

About 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine

3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine (PubChem CID 63230057) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine
PubChem CID63230057
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine
SMILESCCN(CCC(C)C)c1cccc(N)c1
InChIInChI=1S/C13H22N2/c1-4-15(9-8-11(2)3)13-7-5-6-12(14)10-13/h5-7,10-11H,4,8-9,14H2,1-3H3
InChIKeyHNLZEQXBUQFTEZ-UHFFFAOYSA-N
XLogP3.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-methylbutyl)benzene-1,3-diamine
CID 63229637
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-ethylhexyl)benzene-1,3-diamine
CID 63532934
3-N-(2-tert-butylsulfonylethyl)-3-N-ethylbenzene-1,3-diamine
CID 106725980
3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine
CID 116616304
3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
CID 107912737
3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine
CID 43274249
3-N-[1-(dimethylamino)propan-2-yl]-3-N-ethylbenzene-1,3-diamine
CID 103187647
3-N-ethyl-3-N-[3-(2-methoxyethoxy)propyl]benzene-1,3-diamine
CID 103410198
3-(3-amino-N-propylanilino)propane-1,2-diol
CID 82850677

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine (CID 63230057) is 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine is CCN(CCC(C)C)c1cccc(N)c1.
What is the InChIKey of 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine?
The InChIKey is HNLZEQXBUQFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-4-15(9-8-11(2)3)13-7-5-6-12(14)10-13/h5-7,10-11H,4,8-9,14H2,1-3H3.
What are the key properties of 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine?
3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine has a molecular weight of 206.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine is sourced from PubChem (CID 63230057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).