2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol

C21H31NO — CID 70863301

IUPAC2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol
SMILESCCCCCCCCc1ccc2c(CC(N)CO)cccc2c1
InChIInChI=1S/C21H31NO/c1-2-3-4-5-6-7-9-17-12-13-21-18(14-17)10-8-11-19(21)15-20(22)16-23/h8,10-14,20,23H,2-7,9,15-16,22H2,1H3
InChIKeyIOGOSAMDGAGQID-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.60
Rot. Bonds10

About 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol

2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol (PubChem CID 70863301) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol.

Molecular Properties

Compound Name2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol
PubChem CID70863301
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol
SMILESCCCCCCCCc1ccc2c(CC(N)CO)cccc2c1
InChIInChI=1S/C21H31NO/c1-2-3-4-5-6-7-9-17-12-13-21-18(14-17)10-8-11-19(21)15-20(22)16-23/h8,10-14,20,23H,2-7,9,15-16,22H2,1H3
InChIKeyIOGOSAMDGAGQID-UHFFFAOYSA-N
XLogP4.60
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411
6-pentylnaphthalen-1-ol
CID 69480806
(2S)-2-amino-3-naphthalen-1-ylpropan-1-ol
CID 57252069
2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
CID 10064205
1,7-di(nonyl)naphthalene
CID 173372724
6-hexyl-N-methylnaphthalen-1-amine
CID 174703881
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
CID 11645021
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol?
The IUPAC name of 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol (CID 70863301) is 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol.
What is the SMILES notation for 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol?
The canonical SMILES for 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol is CCCCCCCCc1ccc2c(CC(N)CO)cccc2c1.
What is the InChIKey of 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol?
The InChIKey is IOGOSAMDGAGQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-2-3-4-5-6-7-9-17-12-13-21-18(14-17)10-8-11-19(21)15-20(22)16-23/h8,10-14,20,23H,2-7,9,15-16,22H2,1H3.
What are the key properties of 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol?
2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol has a molecular weight of 313.49 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-octylnaphthalen-1-yl)propan-1-ol is sourced from PubChem (CID 70863301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).