4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen

C8H13N — CID 143190843

IUPAC4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen
SMILESCC1=CC=C(N)CC=C1.[H][H]
InChIInChI=1S/C8H11N.H2/c1-7-3-2-4-8(9)6-5-7;/h2-3,5-6H,4,9H2,1H3;1H
InChIKeyBVPXIDHWMBNHSO-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.98
Rot. Bonds

About 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen

4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen (PubChem CID 143190843) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen.

Molecular Properties

Compound Name4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen
PubChem CID143190843
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen
SMILESCC1=CC=C(N)CC=C1.[H][H]
InChIInChI=1S/C8H11N.H2/c1-7-3-2-4-8(9)6-5-7;/h2-3,5-6H,4,9H2,1H3;1H
InChIKeyBVPXIDHWMBNHSO-UHFFFAOYSA-N
XLogP1.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine
CID 143275435
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4-propan-2-ylcyclohepta-1,3,5-trien-1-amine
CID 143215023
4-methylcyclohepta-1,3,5-triene-1-carbonitrile
CID 18343928
4-aminocyclohepta-1,3,6-triene-1-carbonitrile
CID 143822406
ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene
CID 164862064
4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 171648958
1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene
CID 142964988
4-methyl-1-(4-methylphenyl)sulfanylcyclohepta-1,3,5-triene
CID 144640370
(3E,5Z,7E)-3,6-dimethylcyclonona-3,5,7-trien-1-amine
CID 143482880
6-methyl-2,3-dihydroazocine
CID 123702190
4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine
CID 142181687

Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen?
The IUPAC name of 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen (CID 143190843) is 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen.
What is the SMILES notation for 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen?
The canonical SMILES for 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen is CC1=CC=C(N)CC=C1.[H][H].
What is the InChIKey of 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen?
The InChIKey is BVPXIDHWMBNHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.H2/c1-7-3-2-4-8(9)6-5-7;/h2-3,5-6H,4,9H2,1H3;1H.
What are the key properties of 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen?
4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen has a molecular weight of 123.20 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen is sourced from PubChem (CID 143190843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).