N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

C19H27N — CID 43779215

IUPACN-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCC(NC1CC2CC=CC21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27N/c1-13(20-18-12-15-6-5-7-17(15)18)14-8-10-16(11-9-14)19(2,3)4/h5,7-11,13,15,17-18,20H,6,12H2,1-4H3
InChIKeyKTUUUGDIJOGAKF-UHFFFAOYSA-N
MW269.43 g/mol
LogP4.60
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 43779215) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID43779215
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCC(NC1CC2CC=CC21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27N/c1-13(20-18-12-15-6-5-7-17(15)18)14-8-10-16(11-9-14)19(2,3)4/h5,7-11,13,15,17-18,20H,6,12H2,1-4H3
InChIKeyKTUUUGDIJOGAKF-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.60
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-[(1R)-1-(4-fluorophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 81348288
N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 61174689
N-[(1S)-1-(3-chlorophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 81371686
N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 54864456
N-(2,2-dimethyl-1-phenylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43783255
N-[(1S)-1-(furan-2-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 81402601
N-[1-(2,4-dichlorophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43223321
N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 55136454
N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine
CID 43095672
N-[(1S)-1-cycloheptylethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 81388211
N-[cyclopropyl(phenyl)methyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43233472
2-(6-bicyclo[3.2.0]hept-3-enylamino)-2-phenylacetic acid
CID 62108990

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 43779215) is N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is CC(NC1CC2CC=CC21)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is KTUUUGDIJOGAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-13(20-18-12-15-6-5-7-17(15)18)14-8-10-16(11-9-14)19(2,3)4/h5,7-11,13,15,17-18,20H,6,12H2,1-4H3.
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 269.43 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 43779215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).