(3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine

C11H17N — CID 130217119

IUPAC(3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine
SMILESC/C=C\C1=C(N)C=C(C)C[C@@H]1C
InChIInChI=1S/C11H17N/c1-4-5-10-9(3)6-8(2)7-11(10)12/h4-5,7,9H,6,12H2,1-3H3/b5-4-/t9-/m0/s1
InChIKeyHLORKKMFRQMXBB-WBSSQXGSSA-N
MW163.26 g/mol
LogP2.76
Rot. Bonds1

About (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine

(3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine (PubChem CID 130217119) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine
PubChem CID130217119
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine
SMILESC/C=C\C1=C(N)C=C(C)C[C@@H]1C
InChIInChI=1S/C11H17N/c1-4-5-10-9(3)6-8(2)7-11(10)12/h4-5,7,9H,6,12H2,1-3H3/b5-4-/t9-/m0/s1
InChIKeyHLORKKMFRQMXBB-WBSSQXGSSA-N
XLogP2.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,5-dimethyl-3-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 143620880
2-ethenyl-1,4,6-trimethylcyclohexa-1,3-diene
CID 155717423
(6R)-2-iodo-1,4,6-trimethylcyclohexa-1,3-diene
CID 163922499
(3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine
CID 144530952
15,16-bis(prop-1-enyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene
CID 91599001
3,5-dimethyl-3,4-dihydropyridine-2-carbaldehyde
CID 88975944
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine
CID 163675526
methyl-[4-[(E)-prop-1-enyl]phenyl]iodanium
CID 177364767
5-[(E)-prop-1-enyl]-2,3-dihydrothiophen-2-amine
CID 144731289
4-amino-3-fluoro-5-methylcyclohexa-1,3-dien-1-ol
CID 143768450
5-methyl-4-prop-1-enyl-2,3-dihydro-1,3-thiazol-3-ium-2-amine
CID 163458975

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine (CID 130217119) is (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine is C/C=C\C1=C(N)C=C(C)C[C@@H]1C.
What is the InChIKey of (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is HLORKKMFRQMXBB-WBSSQXGSSA-N. The full InChI is InChI=1S/C11H17N/c1-4-5-10-9(3)6-8(2)7-11(10)12/h4-5,7,9H,6,12H2,1-3H3/b5-4-/t9-/m0/s1.
What are the key properties of (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
(3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 163.26 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 130217119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).