2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine

C12H22BrN — CID 81392005

IUPAC2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine
SMILESC=C(Br)CN[C@@H](C)C1CCCCCC1
InChIInChI=1S/C12H22BrN/c1-10(13)9-14-11(2)12-7-5-3-4-6-8-12/h11-12,14H,1,3-9H2,2H3/t11-/m0/s1
InChIKeyHJLYLTQUKSKWPG-NSHDSACASA-N
MW260.22 g/mol
LogP3.84
Rot. Bonds4

About 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine

2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine (PubChem CID 81392005) has the molecular formula C12H22BrN and a molecular weight of 260.22 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine
PubChem CID81392005
Molecular FormulaC12H22BrN
Molecular Weight260.22 g/mol
Exact Mass259.09
IUPAC Name2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine
SMILESC=C(Br)CN[C@@H](C)C1CCCCCC1
InChIInChI=1S/C12H22BrN/c1-10(13)9-14-11(2)12-7-5-3-4-6-8-12/h11-12,14H,1,3-9H2,2H3/t11-/m0/s1
InChIKeyHJLYLTQUKSKWPG-NSHDSACASA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-N-[(1S)-1-cyclopentylethyl]prop-2-en-1-amine
CID 81394329
2-[[(1R)-1-cycloheptylethyl]amino]acetamide
CID 81392535
N-[(1S)-1-cycloheptylethyl]-3-methylbut-3-en-1-amine
CID 104929557
N-(1-cyclohexylethyl)-3-methylbut-3-en-1-amine
CID 114449114
N-(1-cyclohexylethyl)-2-phenylprop-2-en-1-amine
CID 113288150
3-chloro-N-[(1R)-1-cyclohexylethyl]-2-methylprop-2-en-1-amine
CID 106437955
methyl 2-[[(1S)-1-cyclopentylethyl]amino]acetate
CID 81395951
2-[[(1R)-1-cyclohexylethyl]amino]-N-ethylacetamide
CID 81385685
N-carbamoyl-2-[[(1R)-1-cycloheptylethyl]amino]acetamide
CID 81393673
2-(1-cyclohexylethylamino)-N-prop-2-enylacetamide
CID 115903241
ethyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81385124
N-tert-butyl-2-[[(1R)-1-cycloheptylethyl]amino]acetamide
CID 81393192

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine (CID 81392005) is 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine is C=C(Br)CN[C@@H](C)C1CCCCCC1.
What is the InChIKey of 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine?
The InChIKey is HJLYLTQUKSKWPG-NSHDSACASA-N. The full InChI is InChI=1S/C12H22BrN/c1-10(13)9-14-11(2)12-7-5-3-4-6-8-12/h11-12,14H,1,3-9H2,2H3/t11-/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine?
2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine has a molecular weight of 260.22 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-cycloheptylethyl]prop-2-en-1-amine is sourced from PubChem (CID 81392005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).