N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine

C21H29NO — CID 12852630

IUPACN,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine
SMILESCc1ccccc1CCc1ccccc1OCCCCN(C)C
InChIInChI=1S/C21H29NO/c1-18-10-4-5-11-19(18)14-15-20-12-6-7-13-21(20)23-17-9-8-16-22(2)3/h4-7,10-13H,8-9,14-17H2,1-3H3
InChIKeySRHHZLPHXPSXPK-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.50
Rot. Bonds9

About N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine

N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine (PubChem CID 12852630) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine
PubChem CID12852630
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine
SMILESCc1ccccc1CCc1ccccc1OCCCCN(C)C
InChIInChI=1S/C21H29NO/c1-18-10-4-5-11-19(18)14-15-20-12-6-7-13-21(20)23-17-9-8-16-22(2)3/h4-7,10-13H,8-9,14-17H2,1-3H3
InChIKeySRHHZLPHXPSXPK-UHFFFAOYSA-N
XLogP4.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.50
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-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine?
The IUPAC name of N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine (CID 12852630) is N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine is Cc1ccccc1CCc1ccccc1OCCCCN(C)C.
What is the InChIKey of N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine?
The InChIKey is SRHHZLPHXPSXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-18-10-4-5-11-19(18)14-15-20-12-6-7-13-21(20)23-17-9-8-16-22(2)3/h4-7,10-13H,8-9,14-17H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine?
N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine has a molecular weight of 311.47 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[2-(2-methylphenyl)ethyl]phenoxy]butan-1-amine is sourced from PubChem (CID 12852630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).