N-butyl-N-methylnaphthalen-2-amine;ethane;propanal

C22H37NO — CID 142122324

IUPACN-butyl-N-methylnaphthalen-2-amine;ethane;propanal
SMILESCC.CC.CCC=O.CCCCN(C)c1ccc2ccccc2c1
InChIInChI=1S/C15H19N.C3H6O.2C2H6/c1-3-4-11-16(2)15-10-9-13-7-5-6-8-14(13)12-15;1-2-3-4;2*1-2/h5-10,12H,3-4,11H2,1-2H3;3H,2H2,1H3;2*1-2H3
InChIKeyHZJFJLPQKQCCOH-UHFFFAOYSA-N
MW331.54 g/mol
LogP6.72
Rot. Bonds5

About N-butyl-N-methylnaphthalen-2-amine;ethane;propanal

N-butyl-N-methylnaphthalen-2-amine;ethane;propanal (PubChem CID 142122324) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is N-butyl-N-methylnaphthalen-2-amine;ethane;propanal.

Molecular Properties

Compound NameN-butyl-N-methylnaphthalen-2-amine;ethane;propanal
PubChem CID142122324
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC NameN-butyl-N-methylnaphthalen-2-amine;ethane;propanal
SMILESCC.CC.CCC=O.CCCCN(C)c1ccc2ccccc2c1
InChIInChI=1S/C15H19N.C3H6O.2C2H6/c1-3-4-11-16(2)15-10-9-13-7-5-6-8-14(13)12-15;1-2-3-4;2*1-2/h5-10,12H,3-4,11H2,1-2H3;3H,2H2,1H3;2*1-2H3
InChIKeyHZJFJLPQKQCCOH-UHFFFAOYSA-N
XLogP6.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methylnaphthalen-2-amine;ethane;propanal?
The IUPAC name of N-butyl-N-methylnaphthalen-2-amine;ethane;propanal (CID 142122324) is N-butyl-N-methylnaphthalen-2-amine;ethane;propanal.
What is the SMILES notation for N-butyl-N-methylnaphthalen-2-amine;ethane;propanal?
The canonical SMILES for N-butyl-N-methylnaphthalen-2-amine;ethane;propanal is CC.CC.CCC=O.CCCCN(C)c1ccc2ccccc2c1.
What is the InChIKey of N-butyl-N-methylnaphthalen-2-amine;ethane;propanal?
The InChIKey is HZJFJLPQKQCCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N.C3H6O.2C2H6/c1-3-4-11-16(2)15-10-9-13-7-5-6-8-14(13)12-15;1-2-3-4;2*1-2/h5-10,12H,3-4,11H2,1-2H3;3H,2H2,1H3;2*1-2H3.
What are the key properties of N-butyl-N-methylnaphthalen-2-amine;ethane;propanal?
N-butyl-N-methylnaphthalen-2-amine;ethane;propanal has a molecular weight of 331.54 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methylnaphthalen-2-amine;ethane;propanal is sourced from PubChem (CID 142122324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).