1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine

C9H16N4 — CID 163464507

IUPAC1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine
SMILESC/N=C(\N)NC1C=C(N)C=CC1C
InChIInChI=1S/C9H16N4/c1-6-3-4-7(10)5-8(6)13-9(11)12-2/h3-6,8H,10H2,1-2H3,(H3,11,12,13)
InChIKeyBRJRJQRRBJNHOR-UHFFFAOYSA-N
MW180.25 g/mol
LogP-0.06
Rot. Bonds1

About 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine

1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine (PubChem CID 163464507) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine
PubChem CID163464507
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine
SMILESC/N=C(\N)NC1C=C(N)C=CC1C
InChIInChI=1S/C9H16N4/c1-6-3-4-7(10)5-8(6)13-9(11)12-2/h3-6,8H,10H2,1-2H3,(H3,11,12,13)
InChIKeyBRJRJQRRBJNHOR-UHFFFAOYSA-N
XLogP-0.06
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine
CID 89098625
4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1,4-dihydropyrimidine
CID 124199139
N-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-N'-[(3E,5Z)-3-[(E)-prop-1-enyl]hepta-3,5-dien-2-yl]methanimidamide
CID 129294469
6-Methyl-4-propan-2-yl-1,4-dihydropyrimidine
CID 143379720
2-[1-(ethenylamino)-2-methylprop-1-enyl]-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-3-methylideneguanidine
CID 145496993
[Amino-(cyclohexa-1,5-dien-1-ylamino)methylidene]-methylazanium;ethane
CID 145594549
4-N,4-diethyl-6-propyl-1H-pyrimidine-2,4-diamine
CID 152619293
4-(2-aminoethyl)-4-N-methyl-6-propan-2-yl-1H-pyrimidine-2,4-diamine
CID 153915423
N'-ethyl-N-[(3Z,5E)-2-methylhepta-3,5-dien-3-yl]methanimidamide
CID 154679318
N'-[(Z)-4-methylhex-2-enyl]-N-prop-1-en-2-ylmethanimidamide
CID 155371478
2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine
CID 155371879
N-[4-(1H-imidazol-1-ium-4-yl)cyclohexa-1,5-dien-1-yl]-N'-propan-2-ylmethanimidamide
CID 163793391

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine?
The IUPAC name of 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine (CID 163464507) is 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine.
What is the SMILES notation for 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine?
The canonical SMILES for 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine is C/N=C(\N)NC1C=C(N)C=CC1C.
What is the InChIKey of 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine?
The InChIKey is BRJRJQRRBJNHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-6-3-4-7(10)5-8(6)13-9(11)12-2/h3-6,8H,10H2,1-2H3,(H3,11,12,13).
What are the key properties of 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine?
1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine has a molecular weight of 180.25 g/mol, XLogP of -0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-6-methylcyclohexa-2,4-dien-1-yl)-2-methylguanidine is sourced from PubChem (CID 163464507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).