1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine

C16H22N2 — CID 116641058

IUPAC1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine
SMILESC#CCCNC1(CN)CCC(C)c2ccccc21
InChIInChI=1S/C16H22N2/c1-3-4-11-18-16(12-17)10-9-13(2)14-7-5-6-8-15(14)16/h1,5-8,13,18H,4,9-12,17H2,2H3
InChIKeyDCHLSZJWXOKZKJ-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.35
Rot. Bonds4

About 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine

1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine (PubChem CID 116641058) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine
PubChem CID116641058
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine
SMILESC#CCCNC1(CN)CCC(C)c2ccccc21
InChIInChI=1S/C16H22N2/c1-3-4-11-18-16(12-17)10-9-13(2)14-7-5-6-8-15(14)16/h1,5-8,13,18H,4,9-12,17H2,2H3
InChIKeyDCHLSZJWXOKZKJ-UHFFFAOYSA-N
XLogP2.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine?
The IUPAC name of 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine (CID 116641058) is 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine is C#CCCNC1(CN)CCC(C)c2ccccc21.
What is the InChIKey of 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine?
The InChIKey is DCHLSZJWXOKZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-3-4-11-18-16(12-17)10-9-13(2)14-7-5-6-8-15(14)16/h1,5-8,13,18H,4,9-12,17H2,2H3.
What are the key properties of 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine?
1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine has a molecular weight of 242.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-but-3-ynyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine is sourced from PubChem (CID 116641058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).