N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine

C27H29NO — CID 15546562

IUPACN-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine
SMILESCCCCCc1ccc(C#CC(c2ccccc2)N(O)Cc2ccccc2)cc1
InChIInChI=1S/C27H29NO/c1-2-3-6-11-23-16-18-24(19-17-23)20-21-27(26-14-9-5-10-15-26)28(29)22-25-12-7-4-8-13-25/h4-5,7-10,12-19,27,29H,2-3,6,11,22H2,1H3
InChIKeyJTDOLNRFZKWPPK-UHFFFAOYSA-N
MW383.54 g/mol
LogP6.40
Rot. Bonds8

About N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine

N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine (PubChem CID 15546562) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine
PubChem CID15546562
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC NameN-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine
SMILESCCCCCc1ccc(C#CC(c2ccccc2)N(O)Cc2ccccc2)cc1
InChIInChI=1S/C27H29NO/c1-2-3-6-11-23-16-18-24(19-17-23)20-21-27(26-14-9-5-10-15-26)28(29)22-25-12-7-4-8-13-25/h4-5,7-10,12-19,27,29H,2-3,6,11,22H2,1H3
InChIKeyJTDOLNRFZKWPPK-UHFFFAOYSA-N
XLogP6.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Tribenzylamine N-oxide
CID 3624962
N-Hydroxy-N-[1-(4-styryl-phenyl)-ethyl]-acetamide
CID 14156803
Benzyl-((R)-1-methyl-2-phenyl-ethyl)-(3-phenyl-propyl)-amine
CID 44273383
benzyl-((E)-3-biphenyl-4-yl-but-2-enyl)-methyl-amine
CID 44422353
Benzyl-(3-biphenyl-4-yl-butyl)-methyl-amine
CID 44422358
(E)-N-benzyl-N-methyl-3-(4-phenylphenyl)but-2-en-1-amine;hydrochloride
CID 57393932
Diethyl(triphenylmethyl)amine
CID 190234
Oxifentorex
CID 176171
N-[bis(4-methylphenyl)methyl]-N,N-dimethylamine
CID 11838799
Pyridine, 1,2,5,6-tetrahydro-2,4-diphenyl-3-methyl-1-(3-phenylpropyl-2-propynyl)-
CID 3021410
5-Methyl-4,6-diphenyl-1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine
CID 3021412
Pyridine, 1,2,5,6-tetrahydro-2,4-diphenyl-3-methyl-1-(3-phenyl-2-propenyl)-
CID 6366149

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine?
The IUPAC name of N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine (CID 15546562) is N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine.
What is the SMILES notation for N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine?
The canonical SMILES for N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine is CCCCCc1ccc(C#CC(c2ccccc2)N(O)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine?
The InChIKey is JTDOLNRFZKWPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO/c1-2-3-6-11-23-16-18-24(19-17-23)20-21-27(26-14-9-5-10-15-26)28(29)22-25-12-7-4-8-13-25/h4-5,7-10,12-19,27,29H,2-3,6,11,22H2,1H3.
What are the key properties of N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine?
N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine has a molecular weight of 383.54 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine is sourced from PubChem (CID 15546562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).