1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI)

C9H13N — CID 13380462

IUPACN,N-dimethylcyclohepta-1,3,5-trien-1-amine
SMILESCN(C)C1=CC=CC=CC1
InChIInChI=1S/C9H13N/c1-10(2)9-7-5-3-4-6-8-9/h3-7H,8H2,1-2H3
InChIKeyNUISSZCPXFHOSR-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.50
Rot. Bonds1

About 1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI)

1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI) (PubChem CID 13380462) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is N,N-dimethylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI)
PubChem CID13380462
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC NameN,N-dimethylcyclohepta-1,3,5-trien-1-amine
SMILESCN(C)C1=CC=CC=CC1
InChIInChI=1S/C9H13N/c1-10(2)9-7-5-3-4-6-8-9/h3-7H,8H2,1-2H3
InChIKeyNUISSZCPXFHOSR-UHFFFAOYSA-N
XLogP2.50
TPSA3.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity185

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 129873555
N,N-dimethylpent-2-en-3-amine
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1-Dimethylaminocyclohexa-1,3-diene
CID 5255616
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Frequently Asked Questions

What is the IUPAC name of 1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI)?
The IUPAC name of 1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI) (CID 13380462) is N,N-dimethylcyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI)?
The canonical SMILES for 1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI) is CN(C)C1=CC=CC=CC1.
What is the InChIKey of 1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI)?
The InChIKey is NUISSZCPXFHOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-10(2)9-7-5-3-4-6-8-9/h3-7H,8H2,1-2H3.
What are the key properties of 1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI)?
1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI) has a molecular weight of 135.21 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-Cycloheptatrien-1-amine,N,N-dimethyl-,(1Z,3Z,5Z)-(9CI) is sourced from PubChem (CID 13380462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).