N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate

C33H55NO — CID 173442181

IUPACN-(3,3-diphenylpropyl)octadecan-1-amine;hydrate
SMILESCCCCCCCCCCCCCCCCCCNCCC(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C33H53N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29-34-30-28-33(31-24-19-17-20-25-31)32-26-21-18-22-27-32;/h17-22,24-27,33-34H,2-16,23,28-30H2,1H3;1H2
InChIKeyQNJOCHLMJDRIMD-UHFFFAOYSA-N
MW481.81 g/mol
LogP9.23
Rot. Bonds22

About N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate

N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate (PubChem CID 173442181) has the molecular formula C33H55NO and a molecular weight of 481.81 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)octadecan-1-amine;hydrate
PubChem CID173442181
Molecular FormulaC33H55NO
Molecular Weight481.81 g/mol
Exact Mass481.43
IUPAC NameN-(3,3-diphenylpropyl)octadecan-1-amine;hydrate
SMILESCCCCCCCCCCCCCCCCCCNCCC(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C33H53N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29-34-30-28-33(31-24-19-17-20-25-31)32-26-21-18-22-27-32;/h17-22,24-27,33-34H,2-16,23,28-30H2,1H3;1H2
InChIKeyQNJOCHLMJDRIMD-UHFFFAOYSA-N
XLogP9.23
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,3-diphenylpropyl)octadecan-1-amine
CID 57060547
N-(3-phenylbutyl)hexan-1-amine
CID 63420973
cumene;N-octadecyloctadecan-1-amine
CID 67656725
N-benzhydrylhexan-1-amine;hydrate
CID 173442267
N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
N-benzhydryloctan-1-amine;hydrate
CID 173441566
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
4-(4-methylphenyl)-N-[3-(4-methylphenyl)-3-phenylpropyl]butan-1-amine
CID 159418056
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
11-phenyl-N-undecylundecan-1-amine
CID 175593224
N-(2-phenylethyl)undecan-1-amine
CID 141108004
N-benzhydryldecan-1-amine
CID 57251579

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate?
The IUPAC name of N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate (CID 173442181) is N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate.
What is the SMILES notation for N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate?
The canonical SMILES for N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate is CCCCCCCCCCCCCCCCCCNCCC(c1ccccc1)c1ccccc1.O.
What is the InChIKey of N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate?
The InChIKey is QNJOCHLMJDRIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29-34-30-28-33(31-24-19-17-20-25-31)32-26-21-18-22-27-32;/h17-22,24-27,33-34H,2-16,23,28-30H2,1H3;1H2.
What are the key properties of N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate?
N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate has a molecular weight of 481.81 g/mol, XLogP of 9.23, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate is sourced from PubChem (CID 173442181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).