N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C25H27NO2 — CID 167250996

IUPACN-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(C)(C)c1ccc(Nc2ccc3c(c2)OCCCO3)c(-c2ccccc2)c1
InChIInChI=1S/C25H27NO2/c1-25(2,3)19-10-12-22(21(16-19)18-8-5-4-6-9-18)26-20-11-13-23-24(17-20)28-15-7-14-27-23/h4-6,8-13,16-17,26H,7,14-15H2,1-3H3
InChIKeyOOHNYDSXJKYVJC-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.56
Rot. Bonds3

About N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 167250996) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID167250996
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC NameN-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(C)(C)c1ccc(Nc2ccc3c(c2)OCCCO3)c(-c2ccccc2)c1
InChIInChI=1S/C25H27NO2/c1-25(2,3)19-10-12-22(21(16-19)18-8-5-4-6-9-18)26-20-11-13-23-24(17-20)28-15-7-14-27-23/h4-6,8-13,16-17,26H,7,14-15H2,1-3H3
InChIKeyOOHNYDSXJKYVJC-UHFFFAOYSA-N
XLogP6.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(4-tert-butyl-2-phenylphenyl)-3-N,3-N-diphenylbenzene-1,3-diamine
CID 164550748
N-(4-tert-butylphenyl)-2-phenyl-4-(2-phenylpropan-2-yl)aniline
CID 162507884
N-(4-tert-butyl-2-phenylphenyl)-9,9-dimethylfluoren-3-amine
CID 164550755
N-[4-(1-benzofuran-2-yl)phenyl]-4-tert-butyl-2-phenylaniline
CID 171429896
N-(4-tert-butylphenyl)-2-phenylaniline
CID 139372366
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
CID 63076938
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 167171498
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate
CID 68959355
(4-tert-butyl-2-phenylphenyl)thiourea
CID 169356322
1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine
CID 66094966
4-tert-butyl-2-naphthalen-2-yl-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
CID 155120070

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 167250996) is N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CC(C)(C)c1ccc(Nc2ccc3c(c2)OCCCO3)c(-c2ccccc2)c1.
What is the InChIKey of N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is OOHNYDSXJKYVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-25(2,3)19-10-12-22(21(16-19)18-8-5-4-6-9-18)26-20-11-13-23-24(17-20)28-15-7-14-27-23/h4-6,8-13,16-17,26H,7,14-15H2,1-3H3.
What are the key properties of N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 373.50 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 167250996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).