(2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine

C14H21N — CID 174033106

IUPAC(2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine
SMILESC=C(CC)C1=CCC(C2(N)C[C@@H]2C)C=C1
InChIInChI=1S/C14H21N/c1-4-10(2)12-5-7-13(8-6-12)14(15)9-11(14)3/h5-7,11,13H,2,4,8-9,15H2,1,3H3/t11-,13?,14?/m0/s1
InChIKeyFKUYAXWJSMPWRK-XGNXJENSSA-N
MW203.33 g/mol
LogP3.19
Rot. Bonds3

About (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine

(2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine (PubChem CID 174033106) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine.

Molecular Properties

Compound Name(2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine
PubChem CID174033106
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name(2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine
SMILESC=C(CC)C1=CCC(C2(N)C[C@@H]2C)C=C1
InChIInChI=1S/C14H21N/c1-4-10(2)12-5-7-13(8-6-12)14(15)9-11(14)3/h5-7,11,13H,2,4,8-9,15H2,1,3H3/t11-,13?,14?/m0/s1
InChIKeyFKUYAXWJSMPWRK-XGNXJENSSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine?
The IUPAC name of (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine (CID 174033106) is (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine.
What is the SMILES notation for (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine?
The canonical SMILES for (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine is C=C(CC)C1=CCC(C2(N)C[C@@H]2C)C=C1.
What is the InChIKey of (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine?
The InChIKey is FKUYAXWJSMPWRK-XGNXJENSSA-N. The full InChI is InChI=1S/C14H21N/c1-4-10(2)12-5-7-13(8-6-12)14(15)9-11(14)3/h5-7,11,13H,2,4,8-9,15H2,1,3H3/t11-,13?,14?/m0/s1.
What are the key properties of (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine?
(2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine has a molecular weight of 203.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-but-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-methylcyclopropan-1-amine is sourced from PubChem (CID 174033106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).