N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine

C18H29NO2 — CID 2581626

IUPACN-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine
SMILESC=CCc1cc(C)ccc1OCCCCNCCCOC
InChIInChI=1S/C18H29NO2/c1-4-8-17-15-16(2)9-10-18(17)21-14-6-5-11-19-12-7-13-20-3/h4,9-10,15,19H,1,5-8,11-14H2,2-3H3
InChIKeyLKMQLFJLSZYAOD-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.51
Rot. Bonds12

About N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine

N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine (PubChem CID 2581626) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine
PubChem CID2581626
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine
SMILESC=CCc1cc(C)ccc1OCCCCNCCCOC
InChIInChI=1S/C18H29NO2/c1-4-8-17-15-16(2)9-10-18(17)21-14-6-5-11-19-12-7-13-20-3/h4,9-10,15,19H,1,5-8,11-14H2,2-3H3
InChIKeyLKMQLFJLSZYAOD-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)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'-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]ethane-1,2-diamine
CID 2297543
2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid
CID 2922603
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
3-methoxy-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 43406573
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 104647081
3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine
CID 4136006
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
1-(2-methoxyethoxy)-4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 144907753
N,N-dimethyl-2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethanamine
CID 2183688
1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
CID 2299280
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine?
The IUPAC name of N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine (CID 2581626) is N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine.
What is the SMILES notation for N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine?
The canonical SMILES for N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine is C=CCc1cc(C)ccc1OCCCCNCCCOC.
What is the InChIKey of N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine?
The InChIKey is LKMQLFJLSZYAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-8-17-15-16(2)9-10-18(17)21-14-6-5-11-19-12-7-13-20-3/h4,9-10,15,19H,1,5-8,11-14H2,2-3H3.
What are the key properties of N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine?
N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine is sourced from PubChem (CID 2581626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).