N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide

C13H22N2O — CID 143511481

IUPACN,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide
SMILESCC(C)NC=O.CNC1=CC(C)=CCC=C1
InChIInChI=1S/C9H13N.C4H9NO/c1-8-5-3-4-6-9(7-8)10-2;1-4(2)5-3-6/h4-7,10H,3H2,1-2H3;3-4H,1-2H3,(H,5,6)
InChIKeyIVHKFHPNCWJOMH-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.14
Rot. Bonds3

About N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide

N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide (PubChem CID 143511481) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide.

Molecular Properties

Compound NameN,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide
PubChem CID143511481
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide
SMILESCC(C)NC=O.CNC1=CC(C)=CCC=C1
InChIInChI=1S/C9H13N.C4H9NO/c1-8-5-3-4-6-9(7-8)10-2;1-4(2)5-3-6/h4-7,10H,3H2,1-2H3;3-4H,1-2H3,(H,5,6)
InChIKeyIVHKFHPNCWJOMH-UHFFFAOYSA-N
XLogP2.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
CID 144684463
N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]formamide;(1E,3Z)-N-methyl-5-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 145312586
N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide
CID 174003396
N-[(2Z,7E)-8-fluoro-6-methylocta-2,5,7-trien-4-yl]formamide
CID 143562982
N-[(2Z,4E)-hepta-2,4-dien-4-yl]formamide
CID 89214733
N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide
CID 89215095
N-[3-(dimethylamino)hepta-3,5-dienyl]formamide
CID 123139611
N-(6-amino-4,5-dimethylhexa-2,4-dien-2-yl)formamide
CID 123444825
N-[2-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]ethyl]formamide
CID 130444108
N-cyclohepta-1,4,6-trien-1-ylformamide
CID 134445514
N-[(1E,3Z,6Z,8Z)-2-amino-6-ethenyldeca-1,3,6,8-tetraenyl]formamide
CID 134502576
N-[(2Z,4E)-6-amino-4,5-dimethylhexa-2,4-dien-2-yl]formamide
CID 134525628

Frequently Asked Questions

What is the IUPAC name of N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide?
The IUPAC name of N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide (CID 143511481) is N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide.
What is the SMILES notation for N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide?
The canonical SMILES for N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide is CC(C)NC=O.CNC1=CC(C)=CCC=C1.
What is the InChIKey of N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide?
The InChIKey is IVHKFHPNCWJOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C4H9NO/c1-8-5-3-4-6-9(7-8)10-2;1-4(2)5-3-6/h4-7,10H,3H2,1-2H3;3-4H,1-2H3,(H,5,6).
What are the key properties of N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide?
N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide has a molecular weight of 222.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide is sourced from PubChem (CID 143511481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).