N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine

C14H22N2O — CID 117097538

IUPACN'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine
SMILESC=C(C)COc1ccc(NCCCCN)cc1
InChIInChI=1S/C14H22N2O/c1-12(2)11-17-14-7-5-13(6-8-14)16-10-4-3-9-15/h5-8,16H,1,3-4,9-11,15H2,2H3
InChIKeyPWZJHPJPKWMONN-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.79
Rot. Bonds8

About N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine

N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine (PubChem CID 117097538) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine
PubChem CID117097538
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC NameN'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine
SMILESC=C(C)COc1ccc(NCCCCN)cc1
InChIInChI=1S/C14H22N2O/c1-12(2)11-17-14-7-5-13(6-8-14)16-10-4-3-9-15/h5-8,16H,1,3-4,9-11,15H2,2H3
InChIKeyPWZJHPJPKWMONN-UHFFFAOYSA-N
XLogP2.79
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-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

N'-(4-prop-2-enoxyphenyl)propane-1,3-diamine
CID 117097718
[4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 54793590
4-ethoxy-N-(3-methylbut-3-enyl)aniline
CID 114471877
N-[4-(2-methylprop-2-enoxy)phenyl]formamide
CID 10559618
N'-(4-but-3-enoxyphenyl)propane-1,3-diamine
CID 117097752
N'-[4-[3-(dimethylamino)propoxy]phenyl]propane-1,3-diamine
CID 117097736
[4-(4-aminobutylamino)phenyl]methanol
CID 83962271
4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile
CID 117097540
N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine
CID 117097524
3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
CID 82341495
tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
CID 17097680
2-[4-(3-aminopropylamino)phenoxy]propanoic acid
CID 117097707

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine?
The IUPAC name of N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine (CID 117097538) is N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine is C=C(C)COc1ccc(NCCCCN)cc1.
What is the InChIKey of N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine?
The InChIKey is PWZJHPJPKWMONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-12(2)11-17-14-7-5-13(6-8-14)16-10-4-3-9-15/h5-8,16H,1,3-4,9-11,15H2,2H3.
What are the key properties of N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine?
N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine has a molecular weight of 234.34 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine is sourced from PubChem (CID 117097538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).