3-(3,4-didecoxyphenyl)propan-1-amine

C29H53NO2 — CID 170867431

IUPAC3-(3,4-didecoxyphenyl)propan-1-amine
SMILESCCCCCCCCCCOc1ccc(CCCN)cc1OCCCCCCCCCC
InChIInChI=1S/C29H53NO2/c1-3-5-7-9-11-13-15-17-24-31-28-22-21-27(20-19-23-30)26-29(28)32-25-18-16-14-12-10-8-6-4-2/h21-22,26H,3-20,23-25,30H2,1-2H3
InChIKeyOKFWXCUOAQAEBD-UHFFFAOYSA-N
MW447.75 g/mol
LogP8.62
Rot. Bonds23

About 3-(3,4-didecoxyphenyl)propan-1-amine

3-(3,4-didecoxyphenyl)propan-1-amine (PubChem CID 170867431) has the molecular formula C29H53NO2 and a molecular weight of 447.75 g/mol. Its IUPAC name is 3-(3,4-didecoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4-didecoxyphenyl)propan-1-amine
PubChem CID170867431
Molecular FormulaC29H53NO2
Molecular Weight447.75 g/mol
Exact Mass447.41
IUPAC Name3-(3,4-didecoxyphenyl)propan-1-amine
SMILESCCCCCCCCCCOc1ccc(CCCN)cc1OCCCCCCCCCC
InChIInChI=1S/C29H53NO2/c1-3-5-7-9-11-13-15-17-24-31-28-22-21-27(20-19-23-30)26-29(28)32-25-18-16-14-12-10-8-6-4-2/h21-22,26H,3-20,23-25,30H2,1-2H3
InChIKeyOKFWXCUOAQAEBD-UHFFFAOYSA-N
XLogP8.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-3-octoxyphenyl)ethanamine
CID 60905213
2-(4-methoxy-3-pentoxyphenyl)ethanamine
CID 11096640
3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine
CID 102141273
2-(4-butoxy-3-ethoxyphenyl)ethanamine
CID 20982697
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
(3-heptoxy-4-methoxyphenyl)methanamine
CID 43129051
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propan-1-amine
CID 170879181

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-didecoxyphenyl)propan-1-amine?
The IUPAC name of 3-(3,4-didecoxyphenyl)propan-1-amine (CID 170867431) is 3-(3,4-didecoxyphenyl)propan-1-amine.
What is the SMILES notation for 3-(3,4-didecoxyphenyl)propan-1-amine?
The canonical SMILES for 3-(3,4-didecoxyphenyl)propan-1-amine is CCCCCCCCCCOc1ccc(CCCN)cc1OCCCCCCCCCC.
What is the InChIKey of 3-(3,4-didecoxyphenyl)propan-1-amine?
The InChIKey is OKFWXCUOAQAEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO2/c1-3-5-7-9-11-13-15-17-24-31-28-22-21-27(20-19-23-30)26-29(28)32-25-18-16-14-12-10-8-6-4-2/h21-22,26H,3-20,23-25,30H2,1-2H3.
What are the key properties of 3-(3,4-didecoxyphenyl)propan-1-amine?
3-(3,4-didecoxyphenyl)propan-1-amine has a molecular weight of 447.75 g/mol, XLogP of 8.62, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-didecoxyphenyl)propan-1-amine is sourced from PubChem (CID 170867431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).