(1S)-1-(4-octoxyphenyl)propan-1-amine

C17H29NO — CID 78944099

IUPAC(1S)-1-(4-octoxyphenyl)propan-1-amine
SMILESCCCCCCCCOc1ccc([C@@H](N)CC)cc1
InChIInChI=1S/C17H29NO/c1-3-5-6-7-8-9-14-19-16-12-10-15(11-13-16)17(18)4-2/h10-13,17H,3-9,14,18H2,1-2H3/t17-/m0/s1
InChIKeyBIUHOMHACZEHOC-KRWDZBQOSA-N
MW263.43 g/mol
LogP4.84
Rot. Bonds10

About (1S)-1-(4-octoxyphenyl)propan-1-amine

(1S)-1-(4-octoxyphenyl)propan-1-amine (PubChem CID 78944099) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is (1S)-1-(4-octoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-octoxyphenyl)propan-1-amine
PubChem CID78944099
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name(1S)-1-(4-octoxyphenyl)propan-1-amine
SMILESCCCCCCCCOc1ccc([C@@H](N)CC)cc1
InChIInChI=1S/C17H29NO/c1-3-5-6-7-8-9-14-19-16-12-10-15(11-13-16)17(18)4-2/h10-13,17H,3-9,14,18H2,1-2H3/t17-/m0/s1
InChIKeyBIUHOMHACZEHOC-KRWDZBQOSA-N
XLogP4.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.84
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

1-(4-propoxyphenyl)propan-1-amine
CID 16783118
3-amino-3-(4-decoxyphenyl)propan-1-ol
CID 170874519
1-(4-hept-6-enoxyphenyl)propan-1-amine
CID 107006008
1-[4-(3-ethoxypropoxy)phenyl]propan-1-amine
CID 65175902
(1R)-1-[4-(2-propoxyethoxy)phenyl]propan-1-amine
CID 106450348
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257
2-butoxy-1-(4-propoxyphenyl)ethanamine
CID 43267600
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-[4-(2-ethoxyethoxy)phenyl]propan-1-amine
CID 43457024
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-octoxyphenyl)propan-1-amine?
The IUPAC name of (1S)-1-(4-octoxyphenyl)propan-1-amine (CID 78944099) is (1S)-1-(4-octoxyphenyl)propan-1-amine.
What is the SMILES notation for (1S)-1-(4-octoxyphenyl)propan-1-amine?
The canonical SMILES for (1S)-1-(4-octoxyphenyl)propan-1-amine is CCCCCCCCOc1ccc([C@@H](N)CC)cc1.
What is the InChIKey of (1S)-1-(4-octoxyphenyl)propan-1-amine?
The InChIKey is BIUHOMHACZEHOC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H29NO/c1-3-5-6-7-8-9-14-19-16-12-10-15(11-13-16)17(18)4-2/h10-13,17H,3-9,14,18H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-(4-octoxyphenyl)propan-1-amine?
(1S)-1-(4-octoxyphenyl)propan-1-amine has a molecular weight of 263.43 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-octoxyphenyl)propan-1-amine is sourced from PubChem (CID 78944099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).