3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine

C12H20N2 — CID 43274249

IUPAC3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine
SMILESCCC(C)N(CC)c1cccc(N)c1
InChIInChI=1S/C12H20N2/c1-4-10(3)14(5-2)12-8-6-7-11(13)9-12/h6-10H,4-5,13H2,1-3H3
InChIKeySUPFZRQZGGRUSX-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.89
Rot. Bonds4

About 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine

3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine (PubChem CID 43274249) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine
PubChem CID43274249
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine
SMILESCCC(C)N(CC)c1cccc(N)c1
InChIInChI=1S/C12H20N2/c1-4-10(3)14(5-2)12-8-6-7-11(13)9-12/h6-10H,4-5,13H2,1-3H3
InChIKeySUPFZRQZGGRUSX-UHFFFAOYSA-N
XLogP2.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.89
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-[1-(dimethylamino)propan-2-yl]-3-N-ethylbenzene-1,3-diamine
CID 103187647
3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine
CID 43272599
3-N-ethyl-3-N-(2-methylbutyl)benzene-1,3-diamine
CID 63229637
3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 63230057
4-(aminomethyl)-N-butan-2-yl-N-ethylaniline
CID 43274064
3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
3-N-(4-chlorophenyl)-3-N-ethylbenzene-1,3-diamine
CID 23385975
3-N-ethyl-3-N-(2-ethylhexyl)benzene-1,3-diamine
CID 63532934
4-(1-aminoethyl)-3-bromo-N-butan-2-yl-N-ethylaniline
CID 114068934
4-[(1S)-1-aminoethyl]-N-butan-2-yl-N-ethylaniline
CID 63368258
2-methylpropyl N-(3-aminophenyl)-N-ethylcarbamate
CID 63229674
2-(3-amino-N-propylanilino)pentanoic acid
CID 83041157

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine?
The IUPAC name of 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine (CID 43274249) is 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine?
The canonical SMILES for 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine is CCC(C)N(CC)c1cccc(N)c1.
What is the InChIKey of 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine?
The InChIKey is SUPFZRQZGGRUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-4-10(3)14(5-2)12-8-6-7-11(13)9-12/h6-10H,4-5,13H2,1-3H3.
What are the key properties of 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine?
3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine has a molecular weight of 192.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine is sourced from PubChem (CID 43274249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).