N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine

C17H27NO2 — CID 114470830

IUPACN-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESC=C(C)CCOCCOc1ccc(CNCCC)cc1
InChIInChI=1S/C17H27NO2/c1-4-10-18-14-16-5-7-17(8-6-16)20-13-12-19-11-9-15(2)3/h5-8,18H,2,4,9-14H2,1,3H3
InChIKeyJNQIUPHTMNGSGY-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.55
Rot. Bonds11

About N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine

N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 114470830) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID114470830
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESC=C(C)CCOCCOc1ccc(CNCCC)cc1
InChIInChI=1S/C17H27NO2/c1-4-10-18-14-16-5-7-17(8-6-16)20-13-12-19-11-9-15(2)3/h5-8,18H,2,4,9-14H2,1,3H3
InChIKeyJNQIUPHTMNGSGY-UHFFFAOYSA-N
XLogP3.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.55
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-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-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-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]ethanamine
CID 114470804
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43276993
N-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]propan-1-amine
CID 62452923
2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
CID 103992724
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
CID 114471398
N-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 62446407
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 65250110
ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate
CID 70696698
N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine
CID 82959534

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine (CID 114470830) is N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine is C=C(C)CCOCCOc1ccc(CNCCC)cc1.
What is the InChIKey of N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is JNQIUPHTMNGSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-10-18-14-16-5-7-17(8-6-16)20-13-12-19-11-9-15(2)3/h5-8,18H,2,4,9-14H2,1,3H3.
What are the key properties of N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine?
N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114470830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).