N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline

C18H25N — CID 43768990

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NC(C)C2CC3C=CC2C3)c1
InChIInChI=1S/C18H25N/c1-12(2)15-5-4-6-17(11-15)19-13(3)18-10-14-7-8-16(18)9-14/h4-8,11-14,16,18-19H,9-10H2,1-3H3
InChIKeySHYKCKGXTOXZCK-UHFFFAOYSA-N
MW255.41 g/mol
LogP4.82
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline (PubChem CID 43768990) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline
PubChem CID43768990
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NC(C)C2CC3C=CC2C3)c1
InChIInChI=1S/C18H25N/c1-12(2)15-5-4-6-17(11-15)19-13(3)18-10-14-7-8-16(18)9-14/h4-8,11-14,16,18-19H,9-10H2,1-3H3
InChIKeySHYKCKGXTOXZCK-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoroaniline
CID 43762976
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline
CID 43766014
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1R)-1-(3-methylphenyl)ethyl]ethanamine
CID 81364480
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-propan-2-ylphenyl)ethyl]ethanamine
CID 43784498
6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43767741
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline
CID 43782392
4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-N-methylbenzenesulfonamide
CID 43790318
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-(1,3,4-oxadiazol-2-yl)aniline
CID 43770525
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methoxy-5-methylaniline
CID 43761121
N-(1-cyclopropylpropyl)-3-propan-2-ylaniline
CID 64918380
2-N-(3-propan-2-ylphenyl)propane-1,2-diamine
CID 103387503
2-phenyl-2-(3-propan-2-ylanilino)acetic acid
CID 21063795

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline (CID 43768990) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline is CC(C)c1cccc(NC(C)C2CC3C=CC2C3)c1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline?
The InChIKey is SHYKCKGXTOXZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-12(2)15-5-4-6-17(11-15)19-13(3)18-10-14-7-8-16(18)9-14/h4-8,11-14,16,18-19H,9-10H2,1-3H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline has a molecular weight of 255.41 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline is sourced from PubChem (CID 43768990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).