3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine

C14H24N2O — CID 112753914

IUPAC3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine
SMILESCCCOc1ccc(NCCC(C)(C)N)cc1
InChIInChI=1S/C14H24N2O/c1-4-11-17-13-7-5-12(6-8-13)16-10-9-14(2,3)15/h5-8,16H,4,9-11,15H2,1-3H3
InChIKeyLXRNALFVYXSGLT-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.01
Rot. Bonds7

About 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine

3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine (PubChem CID 112753914) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine
PubChem CID112753914
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine
SMILESCCCOc1ccc(NCCC(C)(C)N)cc1
InChIInChI=1S/C14H24N2O/c1-4-11-17-13-7-5-12(6-8-13)16-10-9-14(2,3)15/h5-8,16H,4,9-11,15H2,1-3H3
InChIKeyLXRNALFVYXSGLT-UHFFFAOYSA-N
XLogP3.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(4-propoxyphenyl)butan-2-amine
CID 98014307
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
4-butoxy-N-butylaniline
CID 15112153
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
2-(4-propoxyanilino)ethanesulfonamide
CID 114384994
N-but-3-ynyl-4-propoxyaniline
CID 63655083
N'-(2-fluorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54810146
N-(2-methylsulfonylethyl)-4-propoxyaniline
CID 62327463
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine (CID 112753914) is 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine is CCCOc1ccc(NCCC(C)(C)N)cc1.
What is the InChIKey of 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine?
The InChIKey is LXRNALFVYXSGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-4-11-17-13-7-5-12(6-8-13)16-10-9-14(2,3)15/h5-8,16H,4,9-11,15H2,1-3H3.
What are the key properties of 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine?
3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine has a molecular weight of 236.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine is sourced from PubChem (CID 112753914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).