N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine

C14H20ClN — CID 79251207

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine
SMILESCC(C)C(CCl)NCC1Cc2ccccc21
InChIInChI=1S/C14H20ClN/c1-10(2)14(8-15)16-9-12-7-11-5-3-4-6-13(11)12/h3-6,10,12,14,16H,7-9H2,1-2H3
InChIKeyDAIOZGXOHJZSGX-UHFFFAOYSA-N
MW237.77 g/mol
LogP3.18
Rot. Bonds5

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine (PubChem CID 79251207) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine
PubChem CID79251207
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine
SMILESCC(C)C(CCl)NCC1Cc2ccccc21
InChIInChI=1S/C14H20ClN/c1-10(2)14(8-15)16-9-12-7-11-5-3-4-6-13(11)12/h3-6,10,12,14,16H,7-9H2,1-2H3
InChIKeyDAIOZGXOHJZSGX-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
CID 79244267
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyclopentylethanamine
CID 62633000
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103781417
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-fluorophenyl)ethanamine
CID 60816464
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine
CID 60817589
(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine
CID 81405429
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol
CID 106349555
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 66416967

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine (CID 79251207) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine is CC(C)C(CCl)NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine?
The InChIKey is DAIOZGXOHJZSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN/c1-10(2)14(8-15)16-9-12-7-11-5-3-4-6-13(11)12/h3-6,10,12,14,16H,7-9H2,1-2H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine has a molecular weight of 237.77 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine is sourced from PubChem (CID 79251207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).