1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine

C16H29N3 — CID 43569818

IUPAC1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine
SMILESCC(C)C(C)N(C)C(CN)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H29N3/c1-12(2)13(3)19(6)16(11-17)14-7-9-15(10-8-14)18(4)5/h7-10,12-13,16H,11,17H2,1-6H3
InChIKeyJAHSKMZXAXQLKP-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.73
Rot. Bonds6

About 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine

1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine (PubChem CID 43569818) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine
PubChem CID43569818
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine
SMILESCC(C)C(C)N(C)C(CN)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H29N3/c1-12(2)13(3)19(6)16(11-17)14-7-9-15(10-8-14)18(4)5/h7-10,12-13,16H,11,17H2,1-6H3
InChIKeyJAHSKMZXAXQLKP-UHFFFAOYSA-N
XLogP2.73
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminopropan-2-yl)-N,N-dimethylaniline
CID 60965190
1-(4-bromo-3-methylphenyl)-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine
CID 66474428
1-[4-(dimethylamino)phenyl]-N-methyl-N-phenylethane-1,2-diamine
CID 16793153
1-(3,5-difluorophenyl)-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine
CID 106528519
N-methyl-1-(4-methylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 16786109
1-[4-(dimethylamino)phenyl]-N-propan-2-ylethane-1,2-diamine
CID 62066969
N-methyl-N-(3-methylbutan-2-yl)-1-thiophen-2-ylethane-1,2-diamine
CID 43569817
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
4-(1-amino-2-methylpropyl)-N,N-dimethylaniline;ethane
CID 142883586
N-methyl-N-(3-methylbutan-2-yl)-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 43569808
N-butan-2-yl-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 43272751

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine (CID 43569818) is 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine is CC(C)C(C)N(C)C(CN)c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is JAHSKMZXAXQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-12(2)13(3)19(6)16(11-17)14-7-9-15(10-8-14)18(4)5/h7-10,12-13,16H,11,17H2,1-6H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine?
1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 263.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 43569818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).