3-(4-hexadecoxyphenyl)propan-1-amine

C25H45NO — CID 170867453

IUPAC3-(4-hexadecoxyphenyl)propan-1-amine
SMILESCCCCCCCCCCCCCCCCOc1ccc(CCCN)cc1
InChIInChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-27-25-20-18-24(19-21-25)17-16-22-26/h18-21H,2-17,22-23,26H2,1H3
InChIKeyIRYUXRVSDPXSSW-UHFFFAOYSA-N
MW375.64 g/mol
LogP7.44
Rot. Bonds19

About 3-(4-hexadecoxyphenyl)propan-1-amine

3-(4-hexadecoxyphenyl)propan-1-amine (PubChem CID 170867453) has the molecular formula C25H45NO and a molecular weight of 375.64 g/mol. Its IUPAC name is 3-(4-hexadecoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-hexadecoxyphenyl)propan-1-amine
PubChem CID170867453
Molecular FormulaC25H45NO
Molecular Weight375.64 g/mol
Exact Mass375.35
IUPAC Name3-(4-hexadecoxyphenyl)propan-1-amine
SMILESCCCCCCCCCCCCCCCCOc1ccc(CCCN)cc1
InChIInChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-27-25-20-18-24(19-21-25)17-16-22-26/h18-21H,2-17,22-23,26H2,1H3
InChIKeyIRYUXRVSDPXSSW-UHFFFAOYSA-N
XLogP7.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-heptylphenoxy)butan-1-amine
CID 164576429
6-[3-(4-hexoxyphenyl)propoxy]hexan-1-amine
CID 158087179
1-hexoxy-4-pentylbenzene
CID 54277450
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
1-nonoxy-4-propylbenzene
CID 118632119
(4-decoxyphenyl)methanamine
CID 55187501
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexadecoxyphenyl)propan-1-amine?
The IUPAC name of 3-(4-hexadecoxyphenyl)propan-1-amine (CID 170867453) is 3-(4-hexadecoxyphenyl)propan-1-amine.
What is the SMILES notation for 3-(4-hexadecoxyphenyl)propan-1-amine?
The canonical SMILES for 3-(4-hexadecoxyphenyl)propan-1-amine is CCCCCCCCCCCCCCCCOc1ccc(CCCN)cc1.
What is the InChIKey of 3-(4-hexadecoxyphenyl)propan-1-amine?
The InChIKey is IRYUXRVSDPXSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-27-25-20-18-24(19-21-25)17-16-22-26/h18-21H,2-17,22-23,26H2,1H3.
What are the key properties of 3-(4-hexadecoxyphenyl)propan-1-amine?
3-(4-hexadecoxyphenyl)propan-1-amine has a molecular weight of 375.64 g/mol, XLogP of 7.44, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexadecoxyphenyl)propan-1-amine is sourced from PubChem (CID 170867453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).