N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine

C8H14N2 — CID 144519533

IUPACN'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine
SMILESCC1=CC(NCN)CC=C1
InChIInChI=1S/C8H14N2/c1-7-3-2-4-8(5-7)10-6-9/h2-3,5,8,10H,4,6,9H2,1H3
InChIKeyCOOOGWNKNONYCL-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.77
Rot. Bonds2

About N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine

N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine (PubChem CID 144519533) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine.

Molecular Properties

Compound NameN'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine
PubChem CID144519533
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC NameN'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine
SMILESCC1=CC(NCN)CC=C1
InChIInChI=1S/C8H14N2/c1-7-3-2-4-8(5-7)10-6-9/h2-3,5,8,10H,4,6,9H2,1H3
InChIKeyCOOOGWNKNONYCL-UHFFFAOYSA-N
XLogP0.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-(4-fluoro-6-methylidenecyclohexa-2,4-dien-1-yl)methanediamine
CID 89473310
1-(6-fluoro-2-methyl-1,2-dihydropyridin-5-yl)-N'-[(Z)-2-methylbut-1-enyl]methanediamine
CID 141810241
2-fluoro-N,4-dimethylcyclohexa-2,4-dien-1-amine
CID 142875853
(5E)-3-ethyl-5-(1-fluoroprop-2-enylidene)-N,2,6-trimethyl-1,2-dihydropyridin-6-amine
CID 146333372
2-[(2E,4Z)-2-fluorohepta-2,4-dienyl]-3-methyl-1,2-dihydropyridin-6-amine
CID 169149259
(6Z)-6-ethylidene-3-fluoro-N,4-dimethylcyclohexa-2,4-dien-1-amine
CID 169926760
N-(1-phenylethyl)propan-2-amine;rutherfordium
CID 134973086
4-(difluoromethyl)-N-[1-(methylideneamino)ethyl]cyclohexa-2,4-dien-1-amine
CID 143596357
1-(4-fluorocyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 178087421
N-methylcyclohexa-2,4-dien-1-amine
CID 18330347
N,6-dimethylcyclohexa-2,4-dien-1-amine
CID 22084990
5-(Aminomethyl)-6-methyl-1,2-dihydropyridin-2-amine
CID 53779356

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine?
The IUPAC name of N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine (CID 144519533) is N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine.
What is the SMILES notation for N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine?
The canonical SMILES for N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine is CC1=CC(NCN)CC=C1.
What is the InChIKey of N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine?
The InChIKey is COOOGWNKNONYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-7-3-2-4-8(5-7)10-6-9/h2-3,5,8,10H,4,6,9H2,1H3.
What are the key properties of N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine?
N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine has a molecular weight of 138.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylcyclohexa-2,4-dien-1-yl)methanediamine is sourced from PubChem (CID 144519533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).