N-benzhydryloctan-1-amine;hydrate

C21H31NO — CID 173441566

IUPACN-benzhydryloctan-1-amine;hydrate
SMILESCCCCCCCCNC(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C21H29N.H2O/c1-2-3-4-5-6-13-18-22-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20;/h7-12,14-17,21-22H,2-6,13,18H2,1H3;1H2
InChIKeyDMIQIZROTHWTJW-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.90
Rot. Bonds10

About N-benzhydryloctan-1-amine;hydrate

N-benzhydryloctan-1-amine;hydrate (PubChem CID 173441566) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is N-benzhydryloctan-1-amine;hydrate.

Molecular Properties

Compound NameN-benzhydryloctan-1-amine;hydrate
PubChem CID173441566
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC NameN-benzhydryloctan-1-amine;hydrate
SMILESCCCCCCCCNC(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C21H29N.H2O/c1-2-3-4-5-6-13-18-22-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20;/h7-12,14-17,21-22H,2-6,13,18H2,1H3;1H2
InChIKeyDMIQIZROTHWTJW-UHFFFAOYSA-N
XLogP4.90
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.90
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

N-benzhydrylhexan-1-amine;hydrate
CID 173442267
N-benzhydryldecan-1-amine
CID 57251579
N-benzhydrylhexan-1-amine;hydrochloride
CID 173426900
N-benzhydryldecan-1-amine;hydrochloride
CID 173427301
N-[(4-methylphenyl)-phenylmethyl]octan-1-amine
CID 3847928
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
N-pentyl-1-phenyldecan-1-amine
CID 10380274
N-(1-phenylpentyl)heptan-1-amine
CID 10084030
N-dodecyl-1-phenylethane-1,2-diamine
CID 146442827
[(dodecylamino)-phenylmethyl]phosphonous acid
CID 57186743
N-[(1S)-1-phenylprop-2-enyl]hexan-1-amine
CID 11830897

Frequently Asked Questions

What is the IUPAC name of N-benzhydryloctan-1-amine;hydrate?
The IUPAC name of N-benzhydryloctan-1-amine;hydrate (CID 173441566) is N-benzhydryloctan-1-amine;hydrate.
What is the SMILES notation for N-benzhydryloctan-1-amine;hydrate?
The canonical SMILES for N-benzhydryloctan-1-amine;hydrate is CCCCCCCCNC(c1ccccc1)c1ccccc1.O.
What is the InChIKey of N-benzhydryloctan-1-amine;hydrate?
The InChIKey is DMIQIZROTHWTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N.H2O/c1-2-3-4-5-6-13-18-22-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20;/h7-12,14-17,21-22H,2-6,13,18H2,1H3;1H2.
What are the key properties of N-benzhydryloctan-1-amine;hydrate?
N-benzhydryloctan-1-amine;hydrate has a molecular weight of 313.49 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryloctan-1-amine;hydrate is sourced from PubChem (CID 173441566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).