N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine

C30H41NO — CID 57098648

IUPACN-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine
SMILESC1=CC(CCN(CCCCCOCCCCc2ccccc2)Cc2ccccc2)=CCC1
InChIInChI=1S/C30H41NO/c1-5-15-28(16-6-1)19-11-14-26-32-25-13-4-12-23-31(27-30-20-9-3-10-21-30)24-22-29-17-7-2-8-18-29/h1,3,5-7,9-10,15-18,20-21H,2,4,8,11-14,19,22-27H2
InChIKeySILDNYSRVDJPGS-UHFFFAOYSA-N
MW431.66 g/mol
LogP7.36
Rot. Bonds16

About N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine

N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine (PubChem CID 57098648) has the molecular formula C30H41NO and a molecular weight of 431.66 g/mol. Its IUPAC name is N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine
PubChem CID57098648
Molecular FormulaC30H41NO
Molecular Weight431.66 g/mol
Exact Mass431.32
IUPAC NameN-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine
SMILESC1=CC(CCN(CCCCCOCCCCc2ccccc2)Cc2ccccc2)=CCC1
InChIInChI=1S/C30H41NO/c1-5-15-28(16-6-1)19-11-14-26-32-25-13-4-12-23-31(27-30-20-9-3-10-21-30)24-22-29-17-7-2-8-18-29/h1,3,5-7,9-10,15-18,20-21H,2,4,8,11-14,19,22-27H2
InChIKeySILDNYSRVDJPGS-UHFFFAOYSA-N
XLogP7.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 131974290
2-cyclohexa-1,5-dien-1-ylethylbenzene;ethane
CID 143424026
8-(8-phenyloctoxy)octylbenzene
CID 56628536
N-benzyl-10-ethoxy-N-(8-ethoxyoctyl)decan-1-amine
CID 155672895
2-(14-butoxytetradecyl)cyclohexa-1,3-diene
CID 145255742
1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane
CID 145255669
6-phenyl-N,N-bis(6-phenylhexyl)hexan-1-amine
CID 21451220
2-[benzyl(4-phenylbutyl)amino]ethanol
CID 114334509
4-(8-bromooctoxy)butylbenzene
CID 67807190
2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol
CID 142101512
5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid
CID 100995988
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine?
The IUPAC name of N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine (CID 57098648) is N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine.
What is the SMILES notation for N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine?
The canonical SMILES for N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine is C1=CC(CCN(CCCCCOCCCCc2ccccc2)Cc2ccccc2)=CCC1.
What is the InChIKey of N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine?
The InChIKey is SILDNYSRVDJPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO/c1-5-15-28(16-6-1)19-11-14-26-32-25-13-4-12-23-31(27-30-20-9-3-10-21-30)24-22-29-17-7-2-8-18-29/h1,3,5-7,9-10,15-18,20-21H,2,4,8,11-14,19,22-27H2.
What are the key properties of N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine?
N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine has a molecular weight of 431.66 g/mol, XLogP of 7.36, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine is sourced from PubChem (CID 57098648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).