N,N-diethyl-12-phenyldodecan-1-amine;hydrate

C22H41NO — CID 173447962

IUPACN,N-diethyl-12-phenyldodecan-1-amine;hydrate
SMILESCCN(CC)CCCCCCCCCCCCc1ccccc1.O
InChIInChI=1S/C22H39N.H2O/c1-3-23(4-2)21-17-12-10-8-6-5-7-9-11-14-18-22-19-15-13-16-20-22;/h13,15-16,19-20H,3-12,14,17-18,21H2,1-2H3;1H2
InChIKeyKPYSUJGUEZIRMZ-UHFFFAOYSA-N
MW335.58 g/mol
LogP5.65
Rot. Bonds15

About N,N-diethyl-12-phenyldodecan-1-amine;hydrate

N,N-diethyl-12-phenyldodecan-1-amine;hydrate (PubChem CID 173447962) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is N,N-diethyl-12-phenyldodecan-1-amine;hydrate.

Molecular Properties

Compound NameN,N-diethyl-12-phenyldodecan-1-amine;hydrate
PubChem CID173447962
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC NameN,N-diethyl-12-phenyldodecan-1-amine;hydrate
SMILESCCN(CC)CCCCCCCCCCCCc1ccccc1.O
InChIInChI=1S/C22H39N.H2O/c1-3-23(4-2)21-17-12-10-8-6-5-7-9-11-14-18-22-19-15-13-16-20-22;/h13,15-16,19-20H,3-12,14,17-18,21H2,1-2H3;1H2
InChIKeyKPYSUJGUEZIRMZ-UHFFFAOYSA-N
XLogP5.65
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-17-phenylheptadecan-1-amine;hydrochloride
CID 173450606
N,N-diethyl-12-phenyldodecan-1-amine;hydrochloride
CID 173450518
N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate
CID 173448155
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970
azane;N,N-diethyl-3-phenylpropan-1-amine;hydroiodide
CID 175520694
6-phenyl-N,N-bis(6-phenylhexyl)hexan-1-amine
CID 21451220
N,N-dihexyl-12-phenyldodecan-1-amine
CID 158185325
N-octyl-N-(5-phenylpentyl)octan-1-amine
CID 175488392
2-[ethyl(4-phenylbutyl)amino]ethanol
CID 114334503
sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid
CID 173367793
N-ethyl-N-(2-phenylethyl)heptan-1-amine
CID 59678043

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-12-phenyldodecan-1-amine;hydrate?
The IUPAC name of N,N-diethyl-12-phenyldodecan-1-amine;hydrate (CID 173447962) is N,N-diethyl-12-phenyldodecan-1-amine;hydrate.
What is the SMILES notation for N,N-diethyl-12-phenyldodecan-1-amine;hydrate?
The canonical SMILES for N,N-diethyl-12-phenyldodecan-1-amine;hydrate is CCN(CC)CCCCCCCCCCCCc1ccccc1.O.
What is the InChIKey of N,N-diethyl-12-phenyldodecan-1-amine;hydrate?
The InChIKey is KPYSUJGUEZIRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N.H2O/c1-3-23(4-2)21-17-12-10-8-6-5-7-9-11-14-18-22-19-15-13-16-20-22;/h13,15-16,19-20H,3-12,14,17-18,21H2,1-2H3;1H2.
What are the key properties of N,N-diethyl-12-phenyldodecan-1-amine;hydrate?
N,N-diethyl-12-phenyldodecan-1-amine;hydrate has a molecular weight of 335.58 g/mol, XLogP of 5.65, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-12-phenyldodecan-1-amine;hydrate is sourced from PubChem (CID 173447962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).