(5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine

C11H19N3 — CID 163708550

IUPAC(5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC/N=C/[C@H](N)C1=CC=C(N)C[C@@H]1C
InChIInChI=1S/C11H19N3/c1-3-14-7-11(13)10-5-4-9(12)6-8(10)2/h4-5,7-8,11H,3,6,12-13H2,1-2H3/b14-7+/t8-,11-/m0/s1
InChIKeyKHEPJIWSIDYSPS-BCZIDPNWSA-N
MW193.29 g/mol
LogP1.21
Rot. Bonds3

About (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine

(5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine (PubChem CID 163708550) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine
PubChem CID163708550
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name(5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC/N=C/[C@H](N)C1=CC=C(N)C[C@@H]1C
InChIInChI=1S/C11H19N3/c1-3-14-7-11(13)10-5-4-9(12)6-8(10)2/h4-5,7-8,11H,3,6,12-13H2,1-2H3/b14-7+/t8-,11-/m0/s1
InChIKeyKHEPJIWSIDYSPS-BCZIDPNWSA-N
XLogP1.21
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-Ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine
CID 167030789
3-methyl-1-(3H-pyrrol-5-yl)butan-2-amine
CID 57629134
1-[(2S)-2,3-dimethyl-3,6-dihydro-2H-azepin-5-yl]ethenamine
CID 69915408
4-[2-(3,4-Dihydropyridin-6-yl)ethyl]cyclohex-2-en-1-amine
CID 71161848
CID 88870663
CID 88870663
1-(3a,7a-dihydro-3H-indol-3-yl)propan-2-amine
CID 89084552
2-Imino-1-(6-methylcyclohexa-1,3-dien-1-yl)ethanamine
CID 89153800
3-(ethylideneamino)-N,7-dimethyl-4-methylidenecyclohept-2-en-1-amine
CID 89503466
(2E)-2-(ethylideneamino)-N,5-dimethylnona-2,8-dien-4-amine
CID 89503467
(2E)-2-(ethylideneamino)-5-methylnona-2,8-dien-4-amine
CID 89503499
(4R)-4-methyl-7-methylidene-4,6-dihydro-3H-1,6-naphthyridine
CID 89796066
(1R)-2-[(1S)-cyclohexa-2,4-dien-1-yl]-1-(3,4-dihydropyridin-5-yl)ethanamine
CID 89864824

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine (CID 163708550) is (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine is CC/N=C/[C@H](N)C1=CC=C(N)C[C@@H]1C.
What is the InChIKey of (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is KHEPJIWSIDYSPS-BCZIDPNWSA-N. The full InChI is InChI=1S/C11H19N3/c1-3-14-7-11(13)10-5-4-9(12)6-8(10)2/h4-5,7-8,11H,3,6,12-13H2,1-2H3/b14-7+/t8-,11-/m0/s1.
What are the key properties of (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine?
(5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 193.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(1R)-1-amino-2-ethyliminoethyl]-5-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163708550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).