N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

C17H31N3 — CID 115341967

IUPACN'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCCc1ccc(N)cc1)CCN(C)C
InChIInChI=1S/C17H31N3/c1-15(2)14-20(13-12-19(3)4)11-5-6-16-7-9-17(18)10-8-16/h7-10,15H,5-6,11-14,18H2,1-4H3
InChIKeyOCJGZKRNSIHNGR-UHFFFAOYSA-N
MW277.46 g/mol
LogP2.72
Rot. Bonds9

About N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 115341967) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID115341967
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCCc1ccc(N)cc1)CCN(C)C
InChIInChI=1S/C17H31N3/c1-15(2)14-20(13-12-19(3)4)11-5-6-16-7-9-17(18)10-8-16/h7-10,15H,5-6,11-14,18H2,1-4H3
InChIKeyOCJGZKRNSIHNGR-UHFFFAOYSA-N
XLogP2.72
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(dimethylamino)propyl]aniline;ethane
CID 144651557
4-[3-[methyl(3-methylbutyl)amino]propyl]aniline
CID 115341869
4-[3-[ethyl(2-methylbutyl)amino]propyl]aniline
CID 115342218
4-[3-(diethylamino)propyl]aniline
CID 10608385
N'-[2-(3-aminophenyl)ethyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 65347754
4-[[bis(2-methylpropyl)amino]methyl]aniline
CID 23507481
4-[2-[N-methyl-4-(2-methylpropyl)anilino]ethyl]aniline
CID 139610100
4-[3-[methyl(pentyl)amino]propyl]aniline
CID 113290597
N'-ethyl-N,N-dimethyl-N'-(3-phenylpropyl)ethane-1,2-diamine
CID 2059221
4-[2-[2-methylpropyl(pentan-3-yl)amino]ethyl]aniline
CID 79483188
4-(2-aminoethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 63782370
N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)-N-phenylpropane-1,3-diamine
CID 62570612

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (CID 115341967) is N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is CC(C)CN(CCCc1ccc(N)cc1)CCN(C)C.
What is the InChIKey of N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is OCJGZKRNSIHNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-15(2)14-20(13-12-19(3)4)11-5-6-16-7-9-17(18)10-8-16/h7-10,15H,5-6,11-14,18H2,1-4H3.
What are the key properties of N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 277.46 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-aminophenyl)propyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 115341967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).