N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate

C9H13NO — CID 18000539

IUPACN,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate
SMILESCN(C)C1C2=CC=C1C=C2.O
InChIInChI=1S/C9H11N.H2O/c1-10(2)9-7-3-4-8(9)6-5-7;/h3-6,9H,1-2H3;1H2
InChIKeyPKOONCUPKKGBHN-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.53
Rot. Bonds1

About N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate

N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate (PubChem CID 18000539) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate.

Molecular Properties

Compound NameN,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate
PubChem CID18000539
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC NameN,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate
SMILESCN(C)C1C2=CC=C1C=C2.O
InChIInChI=1S/C9H11N.H2O/c1-10(2)9-7-3-4-8(9)6-5-7;/h3-6,9H,1-2H3;1H2
InChIKeyPKOONCUPKKGBHN-UHFFFAOYSA-N
XLogP0.53
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzyltrimethylammonium chloride
CID 5963
N,N-Dimethylbenzylamine
CID 7681
Benzyltrimethylammonium hydroxide
CID 66854
Benzyltrimethylammonium methoxide
CID 8504
Benzyltrimethylammonium bromide
CID 21449
Benzyltrimethylammonium iodide
CID 20619
1-Benzyl-2,5-dihydropyrrole
CID 561506
Benzenemethanamine, N,N,alpha-trimethyl-
CID 86536
Benzyltrimethylammonium
CID 5964
Benzyltriethylammonium
CID 17208
N-Allyl-N-methylbenzylamine
CID 3542547
Benzenemethanamine, N,N-diethyl-
CID 61211

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate?
The IUPAC name of N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate (CID 18000539) is N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate.
What is the SMILES notation for N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate?
The canonical SMILES for N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate is CN(C)C1C2=CC=C1C=C2.O.
What is the InChIKey of N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate?
The InChIKey is PKOONCUPKKGBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.H2O/c1-10(2)9-7-3-4-8(9)6-5-7;/h3-6,9H,1-2H3;1H2.
What are the key properties of N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate?
N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate has a molecular weight of 151.21 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine;hydrate is sourced from PubChem (CID 18000539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).