N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C18H26BrN — CID 81382066

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESC[C@H](NC1C2(C)CCC(C2)C1(C)C)c1cccc(Br)c1
InChIInChI=1S/C18H26BrN/c1-12(13-6-5-7-15(19)10-13)20-16-17(2,3)14-8-9-18(16,4)11-14/h5-7,10,12,14,16,20H,8-9,11H2,1-4H3/t12-,14?,16?,18?/m0/s1
InChIKeyAJXXBJMZENQQBH-GBCJNWIQSA-N
MW336.32 g/mol
LogP5.31
Rot. Bonds3

About N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 81382066) has the molecular formula C18H26BrN and a molecular weight of 336.32 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID81382066
Molecular FormulaC18H26BrN
Molecular Weight336.32 g/mol
Exact Mass335.12
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESC[C@H](NC1C2(C)CCC(C2)C1(C)C)c1cccc(Br)c1
InChIInChI=1S/C18H26BrN/c1-12(13-6-5-7-15(19)10-13)20-16-17(2,3)14-8-9-18(16,4)11-14/h5-7,10,12,14,16,20H,8-9,11H2,1-4H3/t12-,14?,16?,18?/m0/s1
InChIKeyAJXXBJMZENQQBH-GBCJNWIQSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.32
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

1,3,3-trimethyl-N-[(1R)-1-pyridin-4-ylethyl]bicyclo[2.2.1]heptan-2-amine
CID 81405698
(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302678
(1R,4S)-1,3,3-trimethyl-N-(2-methyl-1-phenylpropyl)bicyclo[2.2.1]heptan-2-amine
CID 115400500
(1R,4S)-1,3,3-trimethyl-N-(2-phenylpropyl)bicyclo[2.2.1]heptan-2-amine
CID 115400383
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine
CID 79957820
1,3,3-trimethyl-N-[1-(3-methylpyrazin-2-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 102612777
N-[1-(3-bromophenyl)ethyl]-3,3,5-trimethylcyclohexan-1-amine
CID 43426732
N-[1-(3-bromophenyl)ethyl]-2-tert-butylcyclohexan-1-amine
CID 43673221
(1R,4S)-1,3,3-trimethyl-N-(4-phenylbutan-2-yl)bicyclo[2.2.1]heptan-2-amine
CID 115400384
(1R,4S)-N-(1-cyclopropylpropan-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400818
1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine
CID 81382055

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 81382066) is N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is C[C@H](NC1C2(C)CCC(C2)C1(C)C)c1cccc(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is AJXXBJMZENQQBH-GBCJNWIQSA-N. The full InChI is InChI=1S/C18H26BrN/c1-12(13-6-5-7-15(19)10-13)20-16-17(2,3)14-8-9-18(16,4)11-14/h5-7,10,12,14,16,20H,8-9,11H2,1-4H3/t12-,14?,16?,18?/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 336.32 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 81382066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).