N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine

C16H18N2 — CID 78909075

IUPACN-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESc1ccc2c(NC3=NCCCCC3)cccc2c1
InChIInChI=1S/C16H18N2/c1-2-11-16(17-12-5-1)18-15-10-6-8-13-7-3-4-9-14(13)15/h3-4,6-10H,1-2,5,11-12H2,(H,17,18)
InChIKeyJHHOODVOFSFZFA-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.22
Rot. Bonds1

About N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 78909075) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID78909075
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC NameN-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESc1ccc2c(NC3=NCCCCC3)cccc2c1
InChIInChI=1S/C16H18N2/c1-2-11-16(17-12-5-1)18-15-10-6-8-13-7-3-4-9-14(13)15/h3-4,6-10H,1-2,5,11-12H2,(H,17,18)
InChIKeyJHHOODVOFSFZFA-UHFFFAOYSA-N
XLogP4.22
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 78909075) is N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is c1ccc2c(NC3=NCCCCC3)cccc2c1.
What is the InChIKey of N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is JHHOODVOFSFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-11-16(17-12-5-1)18-15-10-6-8-13-7-3-4-9-14(13)15/h3-4,6-10H,1-2,5,11-12H2,(H,17,18).
What are the key properties of N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 238.33 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 78909075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).