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

C11H18N2 — CID 43272599

IUPAC3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine
SMILESCCC(C)N(C)c1cccc(N)c1
InChIInChI=1S/C11H18N2/c1-4-9(2)13(3)11-7-5-6-10(12)8-11/h5-9H,4,12H2,1-3H3
InChIKeyHOPNVKDKSDZELA-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.50
Rot. Bonds3

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

3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine (PubChem CID 43272599) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine
PubChem CID43272599
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine
SMILESCCC(C)N(C)c1cccc(N)c1
InChIInChI=1S/C11H18N2/c1-4-9(2)13(3)11-7-5-6-10(12)8-11/h5-9H,4,12H2,1-3H3
InChIKeyHOPNVKDKSDZELA-UHFFFAOYSA-N
XLogP2.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.50
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-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-(2-methylbutyl)benzene-1,3-diamine
CID 63229637
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843
2-(3-amino-N-methylanilino)-N-(2-methylbutan-2-yl)propanamide
CID 61296584
N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline
CID 142120917
3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
CID 70215054
3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 63230057
3-N-cycloheptyl-3-N-methylbenzene-1,3-diamine
CID 43613770
5-N-butan-2-yl-5-N-methylpyridine-2,5-diamine
CID 43272602
2-(3-amino-N-methylanilino)-N-(3-methylbutyl)propanamide
CID 61295832
3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 116977608

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine (CID 43272599) is 3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine is CCC(C)N(C)c1cccc(N)c1.
What is the InChIKey of 3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine?
The InChIKey is HOPNVKDKSDZELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-9(2)13(3)11-7-5-6-10(12)8-11/h5-9H,4,12H2,1-3H3.
What are the key properties of 3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine?
3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine has a molecular weight of 178.28 g/mol, XLogP of 2.50, 3 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-methylbenzene-1,3-diamine is sourced from PubChem (CID 43272599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).