N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine

C16H28N2O — CID 54808411

IUPACN'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
SMILESCCC(C)NCCNc1cccc(OCC(C)C)c1
InChIInChI=1S/C16H28N2O/c1-5-14(4)17-9-10-18-15-7-6-8-16(11-15)19-12-13(2)3/h6-8,11,13-14,17-18H,5,9-10,12H2,1-4H3
InChIKeyCADMSZCESAFVNB-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.52
Rot. Bonds9

About N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine

N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine (PubChem CID 54808411) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
PubChem CID54808411
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
SMILESCCC(C)NCCNc1cccc(OCC(C)C)c1
InChIInChI=1S/C16H28N2O/c1-5-14(4)17-9-10-18-15-7-6-8-16(11-15)19-12-13(2)3/h6-8,11,13-14,17-18H,5,9-10,12H2,1-4H3
InChIKeyCADMSZCESAFVNB-UHFFFAOYSA-N
XLogP3.52
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-(2-methylpropoxy)aniline
CID 54800101
N-(2-methoxyethyl)-3-(2-methylpropoxy)aniline
CID 83961358
N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54810109
3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
CID 54864413
N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline
CID 63449668
[3-(2-methylpropoxy)phenyl]hydrazine
CID 55281229
N'-[3-(2-methylpropoxy)phenyl]-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54808556
N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
CID 61062339
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine
CID 54808232
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine (CID 54808411) is N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine is CCC(C)NCCNc1cccc(OCC(C)C)c1.
What is the InChIKey of N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine?
The InChIKey is CADMSZCESAFVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-5-14(4)17-9-10-18-15-7-6-8-16(11-15)19-12-13(2)3/h6-8,11,13-14,17-18H,5,9-10,12H2,1-4H3.
What are the key properties of N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine?
N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine has a molecular weight of 264.41 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 54808411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).