(2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone

C17H20BrNO — CID 142951897

IUPAC(2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone
SMILESCC(C)(C)C1=CC=C(C(=O)c2cc(Br)ccc2N)CC1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)12-6-4-11(5-7-12)16(20)14-10-13(18)8-9-15(14)19/h4,6,8-10H,5,7,19H2,1-3H3
InChIKeySYYFYVWMAGNHGD-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.91
Rot. Bonds2

About (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone

(2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone (PubChem CID 142951897) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone
PubChem CID142951897
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name(2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone
SMILESCC(C)(C)C1=CC=C(C(=O)c2cc(Br)ccc2N)CC1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)12-6-4-11(5-7-12)16(20)14-10-13(18)8-9-15(14)19/h4,6,8-10H,5,7,19H2,1-3H3
InChIKeySYYFYVWMAGNHGD-UHFFFAOYSA-N
XLogP4.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone?
The IUPAC name of (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone (CID 142951897) is (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone.
What is the SMILES notation for (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone?
The canonical SMILES for (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone is CC(C)(C)C1=CC=C(C(=O)c2cc(Br)ccc2N)CC1.
What is the InChIKey of (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone?
The InChIKey is SYYFYVWMAGNHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-17(2,3)12-6-4-11(5-7-12)16(20)14-10-13(18)8-9-15(14)19/h4,6,8-10H,5,7,19H2,1-3H3.
What are the key properties of (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone?
(2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone has a molecular weight of 334.26 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone is sourced from PubChem (CID 142951897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).