3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine

C17H29NO2 — CID 63517499

IUPAC3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine
SMILESCCCOc1ccc(OC(C)CNCCC(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-5-12-19-16-6-8-17(9-7-16)20-15(4)13-18-11-10-14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3
InChIKeyCOCHZEDBTCJOLV-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.88
Rot. Bonds10

About 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine

3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine (PubChem CID 63517499) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine
PubChem CID63517499
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine
SMILESCCCOc1ccc(OC(C)CNCCC(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-5-12-19-16-6-8-17(9-7-16)20-15(4)13-18-11-10-14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3
InChIKeyCOCHZEDBTCJOLV-UHFFFAOYSA-N
XLogP3.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine 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-[2-(4-ethylphenoxy)propyl]-3-methylbutan-1-amine
CID 55088069
2-methyl-N-[3-(4-propoxyphenoxy)propyl]propan-1-amine
CID 62485131
2-(4-propoxyphenoxy)-N-propylbutan-1-amine
CID 55076769
N-[2-(4-ethoxyphenoxy)propyl]pentan-1-amine
CID 62572869
N-[2-(3,5-dimethylphenoxy)propyl]-3-methylbutan-1-amine
CID 62571370
N-[2-(4-propoxyphenoxy)propyl]cyclopropanamine
CID 62486929
1-propan-2-yloxy-4-propoxybenzene
CID 57276091
N-[2-(4-propoxyphenoxy)propyl]cyclopentanamine
CID 62597520
N-[2-(4-methylphenoxy)propyl]-4-propoxyaniline
CID 54799010
N-[2-(3-bromophenoxy)propyl]-3-methylbutan-1-amine
CID 62570902
2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770
N-(2-methoxyethyl)-2-(4-propylphenoxy)propan-1-amine
CID 62584394

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine?
The IUPAC name of 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine (CID 63517499) is 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine is CCCOc1ccc(OC(C)CNCCC(C)C)cc1.
What is the InChIKey of 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine?
The InChIKey is COCHZEDBTCJOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-12-19-16-6-8-17(9-7-16)20-15(4)13-18-11-10-14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3.
What are the key properties of 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine?
3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine is sourced from PubChem (CID 63517499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).