N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine

C18H23N3O — CID 125480848

IUPACN-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine
SMILESO=Nc1ccc(NCCN2CCCCCC2)c2ccccc12
InChIInChI=1S/C18H23N3O/c22-20-18-10-9-17(15-7-3-4-8-16(15)18)19-11-14-21-12-5-1-2-6-13-21/h3-4,7-10,19H,1-2,5-6,11-14H2
InChIKeyRDJADQSDSSJLRU-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.53
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine

N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine (PubChem CID 125480848) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine
PubChem CID125480848
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine
SMILESO=Nc1ccc(NCCN2CCCCCC2)c2ccccc12
InChIInChI=1S/C18H23N3O/c22-20-18-10-9-17(15-7-3-4-8-16(15)18)19-11-14-21-12-5-1-2-6-13-21/h3-4,7-10,19H,1-2,5-6,11-14H2
InChIKeyRDJADQSDSSJLRU-UHFFFAOYSA-N
XLogP4.53
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine (CID 125480848) is N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine is O=Nc1ccc(NCCN2CCCCCC2)c2ccccc12.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine?
The InChIKey is RDJADQSDSSJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c22-20-18-10-9-17(15-7-3-4-8-16(15)18)19-11-14-21-12-5-1-2-6-13-21/h3-4,7-10,19H,1-2,5-6,11-14H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine?
N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine has a molecular weight of 297.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine is sourced from PubChem (CID 125480848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).