N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine

C22H31NO — CID 54804469

IUPACN-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine
SMILESCCCCCOc1ccccc1C(C)NCCCc1ccccc1
InChIInChI=1S/C22H31NO/c1-3-4-10-18-24-22-16-9-8-15-21(22)19(2)23-17-11-14-20-12-6-5-7-13-20/h5-9,12-13,15-16,19,23H,3-4,10-11,14,17-18H2,1-2H3
InChIKeyFXQZWPNYKSUPOM-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.54
Rot. Bonds11

About N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine

N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine (PubChem CID 54804469) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine
PubChem CID54804469
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC NameN-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine
SMILESCCCCCOc1ccccc1C(C)NCCCc1ccccc1
InChIInChI=1S/C22H31NO/c1-3-4-10-18-24-22-16-9-8-15-21(22)19(2)23-17-11-14-20-12-6-5-7-13-20/h5-9,12-13,15-16,19,23H,3-4,10-11,14,17-18H2,1-2H3
InChIKeyFXQZWPNYKSUPOM-UHFFFAOYSA-N
XLogP5.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.54
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-butoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804468
1-(2-heptoxyphenyl)-N-(2-phenylethyl)ethanamine
CID 54804755
1-(2-hexoxyphenyl)-N-(2-phenylethyl)ethanamine
CID 54804864
N-[1-[2-(2-phenylethoxy)phenyl]ethyl]octan-1-amine
CID 54807556
N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine
CID 54807415
1-(2-heptoxyphenyl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 54807811
(1S)-1-(2-butoxyphenyl)-N-(2-methoxyethyl)ethanamine
CID 100556304
N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616
3-butoxy-N-[1-(2-ethoxyphenyl)ethyl]propan-1-amine
CID 115704472
N-(cyclopropylmethyl)-1-[2-(2-phenylethoxy)phenyl]ethanamine
CID 54804998
1-octoxy-2-propan-2-ylbenzene
CID 64765685
N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine
CID 54804382

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine (CID 54804469) is N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine is CCCCCOc1ccccc1C(C)NCCCc1ccccc1.
What is the InChIKey of N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine?
The InChIKey is FXQZWPNYKSUPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-3-4-10-18-24-22-16-9-8-15-21(22)19(2)23-17-11-14-20-12-6-5-7-13-20/h5-9,12-13,15-16,19,23H,3-4,10-11,14,17-18H2,1-2H3.
What are the key properties of N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine?
N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine has a molecular weight of 325.50 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 54804469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).