3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine

C17H30N2 — CID 117040444

IUPAC3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
SMILESCCC(C)c1ccc(CCN(C)C(C)CCN)cc1
InChIInChI=1S/C17H30N2/c1-5-14(2)17-8-6-16(7-9-17)11-13-19(4)15(3)10-12-18/h6-9,14-15H,5,10-13,18H2,1-4H3
InChIKeyVNZCLGGSIJNBTJ-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.41
Rot. Bonds8

About 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine

3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine (PubChem CID 117040444) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
PubChem CID117040444
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
SMILESCCC(C)c1ccc(CCN(C)C(C)CCN)cc1
InChIInChI=1S/C17H30N2/c1-5-14(2)17-8-6-16(7-9-17)11-13-19(4)15(3)10-12-18/h6-9,14-15H,5,10-13,18H2,1-4H3
InChIKeyVNZCLGGSIJNBTJ-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040479
2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid
CID 117042008
1-N-[2-(4-butan-2-ylphenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 115196909
[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol
CID 115228380
2-(4-butan-2-ylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258991
1-(4-butan-2-ylphenyl)pentan-3-amine
CID 112513140
3-N-methyl-3-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]butane-1,3-diamine
CID 117040485
N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194057
2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170394
2-amino-3-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propan-1-ol
CID 115120934
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
N-methyl-4-phenyl-N-(2-phenylethyl)butan-2-amine;hydrochloride
CID 158803245

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine (CID 117040444) is 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine is CCC(C)c1ccc(CCN(C)C(C)CCN)cc1.
What is the InChIKey of 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine?
The InChIKey is VNZCLGGSIJNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-5-14(2)17-8-6-16(7-9-17)11-13-19(4)15(3)10-12-18/h6-9,14-15H,5,10-13,18H2,1-4H3.
What are the key properties of 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine?
3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine has a molecular weight of 262.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 117040444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).