1,1-diphenylnonan-2-amine;hydrate

C21H31NO — CID 173441575

IUPAC1,1-diphenylnonan-2-amine;hydrate
SMILESCCCCCCCC(N)C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C21H29N.H2O/c1-2-3-4-5-12-17-20(22)21(18-13-8-6-9-14-18)19-15-10-7-11-16-19;/h6-11,13-16,20-21H,2-5,12,17,22H2,1H3;1H2
InChIKeyMNXCULXAFYGLFS-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.68
Rot. Bonds9

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

1,1-diphenylnonan-2-amine;hydrate (PubChem CID 173441575) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 1,1-diphenylnonan-2-amine;hydrate.

Molecular Properties

Compound Name1,1-diphenylnonan-2-amine;hydrate
PubChem CID173441575
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name1,1-diphenylnonan-2-amine;hydrate
SMILESCCCCCCCC(N)C(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C21H29N.H2O/c1-2-3-4-5-12-17-20(22)21(18-13-8-6-9-14-18)19-15-10-7-11-16-19;/h6-11,13-16,20-21H,2-5,12,17,22H2,1H3;1H2
InChIKeyMNXCULXAFYGLFS-UHFFFAOYSA-N
XLogP4.68
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.68
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-diphenylnonadecan-2-amine;hydrate
CID 173441506
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-diphenylnonan-2-amine;hydrate?
The IUPAC name of 1,1-diphenylnonan-2-amine;hydrate (CID 173441575) is 1,1-diphenylnonan-2-amine;hydrate.
What is the SMILES notation for 1,1-diphenylnonan-2-amine;hydrate?
The canonical SMILES for 1,1-diphenylnonan-2-amine;hydrate is CCCCCCCC(N)C(c1ccccc1)c1ccccc1.O.
What is the InChIKey of 1,1-diphenylnonan-2-amine;hydrate?
The InChIKey is MNXCULXAFYGLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N.H2O/c1-2-3-4-5-12-17-20(22)21(18-13-8-6-9-14-18)19-15-10-7-11-16-19;/h6-11,13-16,20-21H,2-5,12,17,22H2,1H3;1H2.
What are the key properties of 1,1-diphenylnonan-2-amine;hydrate?
1,1-diphenylnonan-2-amine;hydrate has a molecular weight of 313.49 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylnonan-2-amine;hydrate is sourced from PubChem (CID 173441575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).