1,1-diphenylnonadecan-2-amine;hydrate

C31H51NO — CID 173441506

IUPAC1,1-diphenylnonadecan-2-amine;hydrate
SMILESCCCCCCCCCCCCCCCCCC(N)C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C31H49N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30(32)31(28-23-18-16-19-24-28)29-25-20-17-21-26-29;/h16-21,23-26,30-31H,2-15,22,27,32H2,1H3;1H2
InChIKeyGBHLNAGCHZVUJZ-UHFFFAOYSA-N
MW453.76 g/mol
LogP8.58
Rot. Bonds19

About 1,1-diphenylnonadecan-2-amine;hydrate

1,1-diphenylnonadecan-2-amine;hydrate (PubChem CID 173441506) has the molecular formula C31H51NO and a molecular weight of 453.76 g/mol. Its IUPAC name is 1,1-diphenylnonadecan-2-amine;hydrate.

Molecular Properties

Compound Name1,1-diphenylnonadecan-2-amine;hydrate
PubChem CID173441506
Molecular FormulaC31H51NO
Molecular Weight453.76 g/mol
Exact Mass453.40
IUPAC Name1,1-diphenylnonadecan-2-amine;hydrate
SMILESCCCCCCCCCCCCCCCCCC(N)C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C31H49N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30(32)31(28-23-18-16-19-24-28)29-25-20-17-21-26-29;/h16-21,23-26,30-31H,2-15,22,27,32H2,1H3;1H2
InChIKeyGBHLNAGCHZVUJZ-UHFFFAOYSA-N
XLogP8.58
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-diphenylnonan-2-amine;hydrate
CID 173441575
1,1-diphenylheptan-2-amine;hydrate
CID 173442268
1,1-diphenylhexan-2-amine;hydrate
CID 173442178
1-phenyldecan-1-amine
CID 43175860
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
chloromethane;1-phenyltridecan-1-amine
CID 175245788
1-phenylhexan-1-amine;hydrochloride
CID 3033249
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
(2S,3R)-2-phenylheptan-3-amine
CID 11252501
1-(4-fluorophenyl)-1-phenylpentan-2-amine
CID 83047108

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylnonadecan-2-amine;hydrate?
The IUPAC name of 1,1-diphenylnonadecan-2-amine;hydrate (CID 173441506) is 1,1-diphenylnonadecan-2-amine;hydrate.
What is the SMILES notation for 1,1-diphenylnonadecan-2-amine;hydrate?
The canonical SMILES for 1,1-diphenylnonadecan-2-amine;hydrate is CCCCCCCCCCCCCCCCCC(N)C(c1ccccc1)c1ccccc1.O.
What is the InChIKey of 1,1-diphenylnonadecan-2-amine;hydrate?
The InChIKey is GBHLNAGCHZVUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30(32)31(28-23-18-16-19-24-28)29-25-20-17-21-26-29;/h16-21,23-26,30-31H,2-15,22,27,32H2,1H3;1H2.
What are the key properties of 1,1-diphenylnonadecan-2-amine;hydrate?
1,1-diphenylnonadecan-2-amine;hydrate has a molecular weight of 453.76 g/mol, XLogP of 8.58, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylnonadecan-2-amine;hydrate is sourced from PubChem (CID 173441506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).