(3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine

C18H31N — CID 166972713

IUPAC(3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine
SMILESCC1CCC2CC2CC1[C@H](CC1=CCCC1)C(C)N
InChIInChI=1S/C18H31N/c1-12-7-8-15-10-16(15)11-17(12)18(13(2)19)9-14-5-3-4-6-14/h5,12-13,15-18H,3-4,6-11,19H2,1-2H3/t12?,13?,15?,16?,17?,18-/m1/s1
InChIKeyDKGTTWNPYOJIPG-XLWMKSMWSA-N
MW261.45 g/mol
LogP4.52
Rot. Bonds4

About (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine

(3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine (PubChem CID 166972713) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine.

Molecular Properties

Compound Name(3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine
PubChem CID166972713
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name(3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine
SMILESCC1CCC2CC2CC1[C@H](CC1=CCCC1)C(C)N
InChIInChI=1S/C18H31N/c1-12-7-8-15-10-16(15)11-17(12)18(13(2)19)9-14-5-3-4-6-14/h5,12-13,15-18H,3-4,6-11,19H2,1-2H3/t12?,13?,15?,16?,17?,18-/m1/s1
InChIKeyDKGTTWNPYOJIPG-XLWMKSMWSA-N
XLogP4.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.52
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

3-(cyclopenten-1-ylmethyl)-N,4-dimethylcyclohexan-1-amine
CID 165498619
3,3-dichloro-1-(cyclohexen-1-yl)butan-2-amine
CID 91552603
2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174886169
[2-(cyclohexen-1-yl)-1-(3,5-dimethylcyclohexyl)ethyl]hydrazine
CID 105270096
2-(cyclopenten-1-yl)-1-phenylethanamine
CID 131037986
3-(cyclohexen-1-yl)-2-methylpropanoic acid
CID 54053706
1-(cyclohexen-1-yl)-2-deuteriopropan-2-ol
CID 12622752
1-(cyclohexen-1-yl)-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 116661135
1-(cyclohexen-1-yl)-4-(oxolan-2-yl)butan-2-amine
CID 116661250
2-(cyclohexen-1-yl)-1-(1-oxaspiro[5.5]undecan-4-yl)ethanamine
CID 116661279
2-(cyclohexen-1-yl)-1-(cycloocten-1-yl)ethanamine
CID 106654410
2-(cyclopenten-1-ylmethyl)butan-1-ol
CID 131227127

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine?
The IUPAC name of (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine (CID 166972713) is (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine.
What is the SMILES notation for (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine?
The canonical SMILES for (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine is CC1CCC2CC2CC1[C@H](CC1=CCCC1)C(C)N.
What is the InChIKey of (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine?
The InChIKey is DKGTTWNPYOJIPG-XLWMKSMWSA-N. The full InChI is InChI=1S/C18H31N/c1-12-7-8-15-10-16(15)11-17(12)18(13(2)19)9-14-5-3-4-6-14/h5,12-13,15-18H,3-4,6-11,19H2,1-2H3/t12?,13?,15?,16?,17?,18-/m1/s1.
What are the key properties of (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine?
(3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine has a molecular weight of 261.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopenten-1-yl)-3-(4-methyl-3-bicyclo[5.1.0]octanyl)butan-2-amine is sourced from PubChem (CID 166972713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).