N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine

C25H37NO — CID 54804616

IUPACN-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
SMILESCCCCCCCCOc1ccc(C(C)NCCCc2ccccc2)cc1
InChIInChI=1S/C25H37NO/c1-3-4-5-6-7-11-21-27-25-18-16-24(17-19-25)22(2)26-20-12-15-23-13-9-8-10-14-23/h8-10,13-14,16-19,22,26H,3-7,11-12,15,20-21H2,1-2H3
InChIKeyJKJCHOWKIJMLLT-UHFFFAOYSA-N
MW367.58 g/mol
LogP6.71
Rot. Bonds14

About N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine

N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine (PubChem CID 54804616) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
PubChem CID54804616
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC NameN-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
SMILESCCCCCCCCOc1ccc(C(C)NCCCc2ccccc2)cc1
InChIInChI=1S/C25H37NO/c1-3-4-5-6-7-11-21-27-25-18-16-24(17-19-25)22(2)26-20-12-15-23-13-9-8-10-14-23/h8-10,13-14,16-19,22,26H,3-7,11-12,15,20-21H2,1-2H3
InChIKeyJKJCHOWKIJMLLT-UHFFFAOYSA-N
XLogP6.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 56.71
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-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine
CID 54804632
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 29042009
N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine
CID 54807195
N-ethyl-1-(4-hexoxyphenyl)ethanamine
CID 43279274
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804469
N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804468
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
5-methoxy-N-[1-(4-propoxyphenyl)ethyl]pentan-1-amine
CID 103779924
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 155595556

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine (CID 54804616) is N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine is CCCCCCCCOc1ccc(C(C)NCCCc2ccccc2)cc1.
What is the InChIKey of N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine?
The InChIKey is JKJCHOWKIJMLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO/c1-3-4-5-6-7-11-21-27-25-18-16-24(17-19-25)22(2)26-20-12-15-23-13-9-8-10-14-23/h8-10,13-14,16-19,22,26H,3-7,11-12,15,20-21H2,1-2H3.
What are the key properties of N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine?
N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine has a molecular weight of 367.58 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 54804616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).