N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

C18H33N3 — CID 63794361

IUPACN'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCCC(N)Cc1ccc(N(CCN(C)C)CC(C)C)cc1
InChIInChI=1S/C18H33N3/c1-6-17(19)13-16-7-9-18(10-8-16)21(14-15(2)3)12-11-20(4)5/h7-10,15,17H,6,11-14,19H2,1-5H3
InChIKeyFKZSKTWFRUMXCA-UHFFFAOYSA-N
MW291.48 g/mol
LogP2.99
Rot. Bonds9

About N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 63794361) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID63794361
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC NameN'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCCC(N)Cc1ccc(N(CCN(C)C)CC(C)C)cc1
InChIInChI=1S/C18H33N3/c1-6-17(19)13-16-7-9-18(10-8-16)21(14-15(2)3)12-11-20(4)5/h7-10,15,17H,6,11-14,19H2,1-5H3
InChIKeyFKZSKTWFRUMXCA-UHFFFAOYSA-N
XLogP2.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
CID 63817257
4-(2-aminobutyl)-N-ethyl-N-propylaniline
CID 55237765
2-[4-(2-aminobutyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 170889215
4-(2-aminobutyl)-N-ethyl-N-(2-methoxyethyl)aniline
CID 55236806
4-(2-aminobutyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 63794551
N'-[6-(1-aminoethyl)-3-pyridinyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 83122520
4-(2-aminobutyl)-N-butan-2-yl-N-butylaniline
CID 63816392
4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 112666727
(1R)-1-[5-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2-pyridinyl]propan-1-ol
CID 103938619
4-(2-aminobutyl)-N-(2,2-dimethylpropyl)-N-methylaniline
CID 55237009
N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 115995090
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzenesulfonamide
CID 79466499

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (CID 63794361) is N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is CCC(N)Cc1ccc(N(CCN(C)C)CC(C)C)cc1.
What is the InChIKey of N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is FKZSKTWFRUMXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3/c1-6-17(19)13-16-7-9-18(10-8-16)21(14-15(2)3)12-11-20(4)5/h7-10,15,17H,6,11-14,19H2,1-5H3.
What are the key properties of N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 291.48 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 63794361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).