N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C15H22N2O — CID 79507627

IUPACN-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCOc1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C15H22N2O/c1-2-12-18-14-9-7-13(8-10-14)17-15-6-4-3-5-11-16-15/h7-10H,2-6,11-12H2,1H3,(H,16,17)
InChIKeyWDUPHOOMTXSHRQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.86
Rot. Bonds4

About N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79507627) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79507627
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCOc1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C15H22N2O/c1-2-12-18-14-9-7-13(8-10-14)17-15-6-4-3-5-11-16-15/h7-10H,2-6,11-12H2,1H3,(H,16,17)
InChIKeyWDUPHOOMTXSHRQ-UHFFFAOYSA-N
XLogP3.86
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyclopentyl-(2,4-dipropoxyphenyl)methyl]-1-azacyclotridecen-2-amine
CID 19771570
N-propan-2-yl-4-propoxyaniline
CID 21311809
N-[4-[[4-(2,3-dihydroazet-4-ylamino)phenyl]methyl]phenyl]-2,3-dihydroazet-4-amine
CID 59376476
3-N-(4-propoxyphenyl)pyrazine-2,3-diamine
CID 102986304
4,6-dimethyl-N-(4-propoxyphenyl)pyrimidin-2-amine;hydrochloride
CID 20997997
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
[4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol
CID 677794
4-N-(4-propoxyphenyl)benzene-1,2,4-triamine
CID 106750723
5-(4-ethylanilino)-N-[(4-propoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 50928971
N-(4-ethoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2345498
6-hydrazinyl-N-(4-propoxyphenyl)pyrimidin-4-amine
CID 80907992
2-ethyl-6-methyl-N-(4-propoxyphenyl)aniline
CID 139620226

Frequently Asked Questions

What is the IUPAC name of N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79507627) is N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCOc1ccc(NC2=NCCCCC2)cc1.
What is the InChIKey of N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is WDUPHOOMTXSHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-12-18-14-9-7-13(8-10-14)17-15-6-4-3-5-11-16-15/h7-10H,2-6,11-12H2,1H3,(H,16,17).
What are the key properties of N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 246.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79507627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).