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

C21H29NO — CID 54804468

IUPACN-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine
SMILESCCCCOc1ccccc1C(C)NCCCc1ccccc1
InChIInChI=1S/C21H29NO/c1-3-4-17-23-21-15-9-8-14-20(21)18(2)22-16-10-13-19-11-6-5-7-12-19/h5-9,11-12,14-15,18,22H,3-4,10,13,16-17H2,1-2H3
InChIKeyFNJIAYSYPGJTIX-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.15
Rot. Bonds10

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

N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine (PubChem CID 54804468) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine
PubChem CID54804468
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine
SMILESCCCCOc1ccccc1C(C)NCCCc1ccccc1
InChIInChI=1S/C21H29NO/c1-3-4-17-23-21-15-9-8-14-20(21)18(2)22-16-10-13-19-11-6-5-7-12-19/h5-9,11-12,14-15,18,22H,3-4,10,13,16-17H2,1-2H3
InChIKeyFNJIAYSYPGJTIX-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.15
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-pentoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804469
N-[1-[2-(2-phenylethoxy)phenyl]ethyl]octan-1-amine
CID 54807556
1-(2-heptoxyphenyl)-N-(2-phenylethyl)ethanamine
CID 54804755
1-(2-hexoxyphenyl)-N-(2-phenylethyl)ethanamine
CID 54804864
N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine
CID 54807415
(1S)-1-(2-butoxyphenyl)-N-(2-methoxyethyl)ethanamine
CID 100556304
3-butoxy-N-[1-(2-ethoxyphenyl)ethyl]propan-1-amine
CID 115704472
N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616
1-(2-heptoxyphenyl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 54807811
N-(cyclopropylmethyl)-1-[2-(2-phenylethoxy)phenyl]ethanamine
CID 54804998
N-(1-naphthalen-1-ylethyl)-3-phenylpropan-1-amine;hydrochloride
CID 175678820
5-[1-(2-ethoxyphenyl)ethylamino]pentan-1-ol
CID 113350527

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine (CID 54804468) is N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine is CCCCOc1ccccc1C(C)NCCCc1ccccc1.
What is the InChIKey of N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine?
The InChIKey is FNJIAYSYPGJTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-3-4-17-23-21-15-9-8-14-20(21)18(2)22-16-10-13-19-11-6-5-7-12-19/h5-9,11-12,14-15,18,22H,3-4,10,13,16-17H2,1-2H3.
What are the key properties of N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine?
N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine has a molecular weight of 311.47 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-butoxyphenyl)ethyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 54804468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).