N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine

C12H21NO — CID 123405257

IUPACN,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine
SMILESCC1=CC=C(OCCCN(C)C)CC1
InChIInChI=1S/C12H21NO/c1-11-5-7-12(8-6-11)14-10-4-9-13(2)3/h5,7H,4,6,8-10H2,1-3H3
InChIKeyQTVUEFQAFJYZSM-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.58
Rot. Bonds5

About N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine

N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine (PubChem CID 123405257) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine
PubChem CID123405257
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine
SMILESCC1=CC=C(OCCCN(C)C)CC1
InChIInChI=1S/C12H21NO/c1-11-5-7-12(8-6-11)14-10-4-9-13(2)3/h5,7H,4,6,8-10H2,1-3H3
InChIKeyQTVUEFQAFJYZSM-UHFFFAOYSA-N
XLogP2.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine?
The IUPAC name of N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine (CID 123405257) is N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine is CC1=CC=C(OCCCN(C)C)CC1.
What is the InChIKey of N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine?
The InChIKey is QTVUEFQAFJYZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11-5-7-12(8-6-11)14-10-4-9-13(2)3/h5,7H,4,6,8-10H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine?
N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine is sourced from PubChem (CID 123405257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).