N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine

C22H39NO — CID 54807415

IUPACN-[1-(2-hexoxyphenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNC(C)c1ccccc1OCCCCCC
InChIInChI=1S/C22H39NO/c1-4-6-8-10-11-14-18-23-20(3)21-16-12-13-17-22(21)24-19-15-9-7-5-2/h12-13,16-17,20,23H,4-11,14-15,18-19H2,1-3H3
InChIKeyKOAROPIZZANFNJ-UHFFFAOYSA-N
MW333.56 g/mol
LogP6.66
Rot. Bonds15

About N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine

N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine (PubChem CID 54807415) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine.

Molecular Properties

Compound NameN-[1-(2-hexoxyphenyl)ethyl]octan-1-amine
PubChem CID54807415
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC NameN-[1-(2-hexoxyphenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNC(C)c1ccccc1OCCCCCC
InChIInChI=1S/C22H39NO/c1-4-6-8-10-11-14-18-23-20(3)21-16-12-13-17-22(21)24-19-15-9-7-5-2/h12-13,16-17,20,23H,4-11,14-15,18-19H2,1-3H3
InChIKeyKOAROPIZZANFNJ-UHFFFAOYSA-N
XLogP6.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.66
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

N-[1-[2-(2-phenylethoxy)phenyl]ethyl]octan-1-amine
CID 54807556
1-(2-heptoxyphenyl)-N-(2-phenylethyl)ethanamine
CID 54804755
N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804469
1-(2-hexoxyphenyl)-N-(2-phenylethyl)ethanamine
CID 54804864
1-(2-heptoxyphenyl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 54807811
(1S)-1-(2-butoxyphenyl)-N-(2-methoxyethyl)ethanamine
CID 100556304
N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804468
3-butoxy-N-[1-(2-ethoxyphenyl)ethyl]propan-1-amine
CID 115704472
5-[1-(2-ethoxyphenyl)ethylamino]pentan-1-ol
CID 113350527
1-octoxy-2-propan-2-ylbenzene
CID 64765685
N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine
CID 54804382
N-[1-(2-ethoxyphenyl)ethyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115715454

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine?
The IUPAC name of N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine (CID 54807415) is N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine.
What is the SMILES notation for N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine?
The canonical SMILES for N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine is CCCCCCCCNC(C)c1ccccc1OCCCCCC.
What is the InChIKey of N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine?
The InChIKey is KOAROPIZZANFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-4-6-8-10-11-14-18-23-20(3)21-16-12-13-17-22(21)24-19-15-9-7-5-2/h12-13,16-17,20,23H,4-11,14-15,18-19H2,1-3H3.
What are the key properties of N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine?
N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine has a molecular weight of 333.56 g/mol, XLogP of 6.66, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine is sourced from PubChem (CID 54807415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).